AI50879
477600-73-0 | N-((3R,4R)-1-Benzyl-4-methylpiperidin-3-yl)-n-methyl-7h-pyrrolo[2,3-d]pyrimidin-4-amine
Manufacturer: A2B Chem
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CatalogNumber
AI50879
ChemicalName
N-((3R,4R)-1-Benzyl-4-methylpiperidin-3-yl)-n-methyl-7h-pyrrolo[2,3-d]pyrimidin-4-amine
CasNumber
477600-73-0
MolecularFormula
C20H25N5
MolecularWeight
335.446
MdlNumber
MFCD16877475
Smiles
C[C@@H]1CCN(C[C@@H]1N(c1ncnc2c1cc[nH]2)C)Cc1ccccc1
Complexity
424
Covalently-bondedUnitCount
1
DefinedAtomStereocenterCount
2
HeavyAtomCount
25
HydrogenBondAcceptorCount
4
HydrogenBondDonorCount
1
RotatableBondCount
4
Xlogp3
3.6
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CatalogNumber: AI50879
ChemicalName: N-((3R,4R)-1-Benzyl-4-methylpiperidin-3-yl)-n-methyl-7h-pyrrolo[2,3-d]pyrimidin-4-amine
CasNumber: 477600-73-0
MolecularFormula: C20H25N5
MolecularWeight: 335.446
MdlNumber: MFCD16877475
Smiles: C[C@@H]1CCN(C[C@@H]1N(c1ncnc2c1cc[nH]2)C)Cc1ccccc1
Complexity: 424
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: 2
HeavyAtomCount: 25
HydrogenBondAcceptorCount: 4
HydrogenBondDonorCount: 1
RotatableBondCount: 4
Xlogp3: 3.6
CatalogNumber:
AI50879
ChemicalName:
N-((3R,4R)-1-Benzyl-4-methylpiperidin-3-yl)-n-methyl-7h-pyrrolo[2,3-d]pyrimidin-4-amine
CasNumber:
477600-73-0
MolecularFormula:
C20H25N5
MolecularWeight:
335.446
MdlNumber:
MFCD16877475
Smiles:
C[C@@H]1CCN(C[C@@H]1N(c1ncnc2c1cc[nH]2)C)Cc1ccccc1
Complexity:
424
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
2
HeavyAtomCount:
25
HydrogenBondAcceptorCount:
4
HydrogenBondDonorCount:
1
RotatableBondCount:
4
Xlogp3:
3.6
CatalogNumber: AI50880
ChemicalName: N-Methyl-n-((3r,4r)-4-methylpiperidin-3-yl)-7h-pyrrolo[2,3-d]pyrimidin-4-amine
CasNumber: 477600-74-1
MolecularFormula: C13H19N5
MolecularWeight: 245.3235
MdlNumber: MFCD09878608
Smiles: C[C@@H]1CCNC[C@@H]1N(c1ncnc2c1cc[nH]2)C
Complexity: 285
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: 2
HeavyAtomCount: 18
HydrogenBondAcceptorCount: 4
HydrogenBondDonorCount: 2
RotatableBondCount: 2
Xlogp3: 1.7
CatalogNumber:
AI50880
ChemicalName:
N-Methyl-n-((3r,4r)-4-methylpiperidin-3-yl)-7h-pyrrolo[2,3-d]pyrimidin-4-amine
CasNumber:
477600-74-1
MolecularFormula:
C13H19N5
MolecularWeight:
245.3235
MdlNumber:
MFCD09878608
Smiles:
C[C@@H]1CCNC[C@@H]1N(c1ncnc2c1cc[nH]2)C
Complexity:
285
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
2
HeavyAtomCount:
18
HydrogenBondAcceptorCount:
4
HydrogenBondDonorCount:
2
RotatableBondCount:
2
Xlogp3:
1.7
CatalogNumber: AI50881
ChemicalName: Tofacitinib
CasNumber: 477600-75-2
MolecularFormula: C16H20N6O
MolecularWeight: 312.3696
MdlNumber: MFCD11035919
Smiles: N#CCC(=O)N1CCC([C@H](C1)N(c1ncnc2c1cc[nH]2)C)C
Complexity: 488
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: 2
HeavyAtomCount: 23
HydrogenBondAcceptorCount: 5
HydrogenBondDonorCount: 1
RotatableBondCount: 3
Xlogp3: 1.5
CatalogNumber:
AI50881
ChemicalName:
Tofacitinib
CasNumber:
477600-75-2
MolecularFormula:
C16H20N6O
MolecularWeight:
312.3696
MdlNumber:
MFCD11035919
Smiles:
N#CCC(=O)N1CCC([C@H](C1)N(c1ncnc2c1cc[nH]2)C)C
Complexity:
488
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
2
HeavyAtomCount:
23
HydrogenBondAcceptorCount:
5
HydrogenBondDonorCount:
1
RotatableBondCount:
3
Xlogp3:
1.5
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Smiles: Cc1nn(c(c1)C)Cc1cnc(s1)Cl
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Smiles:
Cc1nn(c(c1)C)Cc1cnc(s1)Cl
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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:
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Xlogp3:
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