AE11326
1037624-75-1 | R428
Manufacturer: A2B Chem
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CatalogNumber
AE11326
ChemicalName
R428
CasNumber
1037624-75-1
MolecularFormula
C30H34N8
MolecularWeight
506.6446
MdlNumber
MFCD21608463
Smiles
N=c1nc([nH]n1c1nnc2-c3ccccc3CCCc2c1)Nc1ccc2c(c1)CC[C@H](CC2)N1CCCC1
Complexity
775
Covalently-bondedUnitCount
1
DefinedAtomStereocenterCount
1
HeavyAtomCount
38
HydrogenBondAcceptorCount
7
HydrogenBondDonorCount
2
RotatableBondCount
4
Xlogp3
5.5
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CatalogNumber: AE11326
ChemicalName: R428
CasNumber: 1037624-75-1
MolecularFormula: C30H34N8
MolecularWeight: 506.6446
MdlNumber: MFCD21608463
Smiles: N=c1nc([nH]n1c1nnc2-c3ccccc3CCCc2c1)Nc1ccc2c(c1)CC[C@H](CC2)N1CCCC1
Complexity: 775
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: 1
HeavyAtomCount: 38
HydrogenBondAcceptorCount: 7
HydrogenBondDonorCount: 2
RotatableBondCount: 4
Xlogp3: 5.5
CatalogNumber:
AE11326
ChemicalName:
R428
CasNumber:
1037624-75-1
MolecularFormula:
C30H34N8
MolecularWeight:
506.6446
MdlNumber:
MFCD21608463
Smiles:
N=c1nc([nH]n1c1nnc2-c3ccccc3CCCc2c1)Nc1ccc2c(c1)CC[C@H](CC2)N1CCCC1
Complexity:
775
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
1
HeavyAtomCount:
38
HydrogenBondAcceptorCount:
7
HydrogenBondDonorCount:
2
RotatableBondCount:
4
Xlogp3:
5.5
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: CCCN(C1CCc2c(C1)cccc2O)CCc1cccs1.Cl
Complexity: __
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
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MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
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Smiles:
CCCN(C1CCc2c(C1)cccc2O)CCc1cccs1.Cl
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__
CatalogNumber: AE11328
ChemicalName: Regorafenib monohydrate
CasNumber: 1019206-88-2
MolecularFormula: C21H17ClF4N4O4
MolecularWeight: 500.83069279999984
MdlNumber: MFCD17170366
Smiles: CNC(=O)c1nccc(c1)Oc1ccc(c(c1)F)NC(=O)Nc1ccc(c(c1)C(F)(F)F)Cl.O
Complexity: __
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
AE11328
ChemicalName:
Regorafenib monohydrate
CasNumber:
1019206-88-2
MolecularFormula:
C21H17ClF4N4O4
MolecularWeight:
500.83069279999984
MdlNumber:
MFCD17170366
Smiles:
CNC(=O)c1nccc(c1)Oc1ccc(c(c1)F)NC(=O)Nc1ccc(c(c1)C(F)(F)F)Cl.O
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: COc1cc(ccc1Nc1ncc2c(n1)N(CC(C(=O)N2C)(F)F)C1CCCC1)C(=O)NC1CCN(CC1)C
Complexity: __
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
COc1cc(ccc1Nc1ncc2c(n1)N(CC(C(=O)N2C)(F)F)C1CCCC1)C(=O)NC1CCN(CC1)C
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__