AE11185
1110813-31-4 | Dacomitinib
Manufacturer: A2B Chem
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CatalogNumber
AE11185
ChemicalName
Dacomitinib
CasNumber
1110813-31-4
MolecularFormula
C24H25ClFN5O2
MolecularWeight
469.939
MdlNumber
MFCD19443734
Smiles
COc1cc2ncnc(c2cc1NC(=O)/C=C/CN1CCCCC1)Nc1ccc(c(c1)Cl)F
Complexity
665
Covalently-bondedUnitCount
1
DefinedBondStereocenterCount
1
HeavyAtomCount
33
HydrogenBondAcceptorCount
7
HydrogenBondDonorCount
2
RotatableBondCount
7
Xlogp3
4.4
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CatalogNumber: AE11185
ChemicalName: Dacomitinib
CasNumber: 1110813-31-4
MolecularFormula: C24H25ClFN5O2
MolecularWeight: 469.939
MdlNumber: MFCD19443734
Smiles: COc1cc2ncnc(c2cc1NC(=O)/C=C/CN1CCCCC1)Nc1ccc(c(c1)Cl)F
Complexity: 665
Covalently-bondedUnitCount: 1
DefinedBondStereocenterCount: 1
HeavyAtomCount: 33
HydrogenBondAcceptorCount: 7
HydrogenBondDonorCount: 2
RotatableBondCount: 7
Xlogp3: 4.4
CatalogNumber:
AE11185
ChemicalName:
Dacomitinib
CasNumber:
1110813-31-4
MolecularFormula:
C24H25ClFN5O2
MolecularWeight:
469.939
MdlNumber:
MFCD19443734
Smiles:
COc1cc2ncnc(c2cc1NC(=O)/C=C/CN1CCCCC1)Nc1ccc(c(c1)Cl)F
Complexity:
665
Covalently-bondedUnitCount:
1
DefinedBondStereocenterCount:
1
HeavyAtomCount:
33
HydrogenBondAcceptorCount:
7
HydrogenBondDonorCount:
2
RotatableBondCount:
7
Xlogp3:
4.4
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: O=C(c1noc(c1)COc1c(C)cccc1C)N1CCC(CC1)c1ccncc1
Complexity: __
Covalently-bondedUnitCount: __
DefinedBondStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
O=C(c1noc(c1)COc1c(C)cccc1C)N1CCC(CC1)c1ccncc1
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedBondStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__
CatalogNumber: AE11187
ChemicalName: Defactinib
CasNumber: 1073154-85-4
MolecularFormula: C20H21F3N8O3S
MolecularWeight: 510.4927
MdlNumber: MFCD25977806
Smiles: CNC(=O)c1ccc(cc1)Nc1ncc(c(n1)NCc1nccnc1N(S(=O)(=O)C)C)C(F)(F)F
Complexity: __
Covalently-bondedUnitCount: __
DefinedBondStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
AE11187
ChemicalName:
Defactinib
CasNumber:
1073154-85-4
MolecularFormula:
C20H21F3N8O3S
MolecularWeight:
510.4927
MdlNumber:
MFCD25977806
Smiles:
CNC(=O)c1ccc(cc1)Nc1ncc(c(n1)NCc1nccnc1N(S(=O)(=O)C)C)C(F)(F)F
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedBondStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: OC[C@H]1OC(OC)(c2ccc(c(c2)Cc2ccc(s2)c2ccc(cc2)F)C)[C@@H]([C@H]([C@@H]1O)O)O
Complexity: __
Covalently-bondedUnitCount: __
DefinedBondStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
OC[C@H]1OC(OC)(c2ccc(c(c2)Cc2ccc(s2)c2ccc(cc2)F)C)[C@@H]([C@H]([C@@H]1O)O)O
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedBondStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__