AE81343
1453848-26-4 | 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-{2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl}pyridin-2-one
Manufacturer: A2B Chem
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CatalogNumber
AE81343
ChemicalName
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-{2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl}pyridin-2-one
CasNumber
1453848-26-4
MolecularFormula
C21H18ClFN6O2
MolecularWeight
440.858
MdlNumber
MFCD28143918
Smiles
OC[C@@H](n1ccc(cc1=O)c1ccnc(n1)Nc1ccnn1C)c1ccc(c(c1)F)Cl
Complexity
709
Covalently-bondedUnitCount
1
DefinedAtomStereocenterCount
1
HeavyAtomCount
31
HydrogenBondAcceptorCount
7
HydrogenBondDonorCount
2
RotatableBondCount
6
Xlogp3
2
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CatalogNumber: AE81343
ChemicalName: 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-{2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl}pyridin-2-one
CasNumber: 1453848-26-4
MolecularFormula: C21H18ClFN6O2
MolecularWeight: 440.858
MdlNumber: MFCD28143918
Smiles: OC[C@@H](n1ccc(cc1=O)c1ccnc(n1)Nc1ccnn1C)c1ccc(c(c1)F)Cl
Complexity: 709
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: 1
HeavyAtomCount: 31
HydrogenBondAcceptorCount: 7
HydrogenBondDonorCount: 2
RotatableBondCount: 6
Xlogp3: 2
CatalogNumber:
AE81343
ChemicalName:
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-{2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl}pyridin-2-one
CasNumber:
1453848-26-4
MolecularFormula:
C21H18ClFN6O2
MolecularWeight:
440.858
MdlNumber:
MFCD28143918
Smiles:
OC[C@@H](n1ccc(cc1=O)c1ccnc(n1)Nc1ccnn1C)c1ccc(c(c1)F)Cl
Complexity:
709
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
1
HeavyAtomCount:
31
HydrogenBondAcceptorCount:
7
HydrogenBondDonorCount:
2
RotatableBondCount:
6
Xlogp3:
2
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MolecularFormula: __
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Smiles: COc1ccc(cc1)SC(=O)N[C@H](C(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C
Complexity: __
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
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Smiles:
COc1ccc(cc1)SC(=O)N[C@H](C(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C
Complexity:
__
Covalently-bondedUnitCount:
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DefinedAtomStereocenterCount:
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HeavyAtomCount:
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HydrogenBondAcceptorCount:
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HydrogenBondDonorCount:
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RotatableBondCount:
__
Xlogp3:
__
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Smiles: CNc1nc(ncc1C(F)(F)F)Nc1cnn(c1Cl)[C@H]1CCN(C[C@@H]1F)C1COC1
Complexity: 587
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: 2.8
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Smiles:
CNc1nc(ncc1C(F)(F)F)Nc1cnn(c1Cl)[C@H]1CCN(C[C@@H]1F)C1COC1
Complexity:
587
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
2.8
CatalogNumber: __
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CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: CC([C@H]1[C@@H]2N(CC[C@H]2N(C1=O)S(=O)(=O)C)C(=O)/C=C/CN1CCCCC1)C
Complexity: __
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
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CasNumber:
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MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
CC([C@H]1[C@@H]2N(CC[C@H]2N(C1=O)S(=O)(=O)C)C(=O)/C=C/CN1CCCCC1)C
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__