N-[(E)-3-[2-[3-chloro-4-(methylcarbamoyl)anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide

C31H24ClF2N7O3 — CID 44622526

IUPACN-[(E)-3-[2-[3-chloro-4-(methylcarbamoyl)anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide
SMILESCNC(=O)c1ccc(Nc2ncc3cc(/C=C/CNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)cc1Cl
InChIInChI=1S/C31H24ClF2N7O3/c1-35-28(42)22-7-6-21(13-24(22)32)39-31-38-14-20-11-18(5-9-27(20)40-31)3-2-10-37-29(43)23-15-36-17-41(30(23)44)16-19-4-8-25(33)26(34)12-19/h2-9,11-15,17H,10,16H2,1H3,(H,35,42)(H,37,43)(H,38,39,40)/b3-2+
InChIKeyTWQILKPXCJHVFZ-NSCUHMNNSA-N
MW616.03 g/mol
LogP4.71
Rot. Bonds9

About N-[(E)-3-[2-[3-chloro-4-(methylcarbamoyl)anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide

N-[(E)-3-[2-[3-chloro-4-(methylcarbamoyl)anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 44622526) has the molecular formula C31H24ClF2N7O3 and a molecular weight of 616.03 g/mol. Its IUPAC name is N-[(E)-3-[2-[3-chloro-4-(methylcarbamoyl)anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-3-[2-[3-chloro-4-(methylcarbamoyl)anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide
PubChem CID44622526
Molecular FormulaC31H24ClF2N7O3
Molecular Weight616.03 g/mol
Exact Mass615.16
IUPAC NameN-[(E)-3-[2-[3-chloro-4-(methylcarbamoyl)anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide
SMILESCNC(=O)c1ccc(Nc2ncc3cc(/C=C/CNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)cc1Cl
InChIInChI=1S/C31H24ClF2N7O3/c1-35-28(42)22-7-6-21(13-24(22)32)39-31-38-14-20-11-18(5-9-27(20)40-31)3-2-10-37-29(43)23-15-36-17-41(30(23)44)16-19-4-8-25(33)26(34)12-19/h2-9,11-15,17H,10,16H2,1H3,(H,35,42)(H,37,43)(H,38,39,40)/b3-2+
InChIKeyTWQILKPXCJHVFZ-NSCUHMNNSA-N
XLogP4.71
TPSA130.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.03
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[2-[3-chloro-4-(methylcarbamoyl)anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide?
The IUPAC name of N-[(E)-3-[2-[3-chloro-4-(methylcarbamoyl)anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide (CID 44622526) is N-[(E)-3-[2-[3-chloro-4-(methylcarbamoyl)anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for N-[(E)-3-[2-[3-chloro-4-(methylcarbamoyl)anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for N-[(E)-3-[2-[3-chloro-4-(methylcarbamoyl)anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide is CNC(=O)c1ccc(Nc2ncc3cc(/C=C/CNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)cc1Cl.
What is the InChIKey of N-[(E)-3-[2-[3-chloro-4-(methylcarbamoyl)anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide?
The InChIKey is TWQILKPXCJHVFZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C31H24ClF2N7O3/c1-35-28(42)22-7-6-21(13-24(22)32)39-31-38-14-20-11-18(5-9-27(20)40-31)3-2-10-37-29(43)23-15-36-17-41(30(23)44)16-19-4-8-25(33)26(34)12-19/h2-9,11-15,17H,10,16H2,1H3,(H,35,42)(H,37,43)(H,38,39,40)/b3-2+.
What are the key properties of N-[(E)-3-[2-[3-chloro-4-(methylcarbamoyl)anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide?
N-[(E)-3-[2-[3-chloro-4-(methylcarbamoyl)anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 616.03 g/mol, XLogP of 4.71, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[2-[3-chloro-4-(methylcarbamoyl)anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 44622526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).