2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-methylbenzamide

C33H26ClF2N5O3 — CID 58567548

IUPAC2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Cc2ncc3cc(/C=C/CCC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)cc1Cl
InChIInChI=1S/C33H26ClF2N5O3/c1-37-32(43)24-9-6-21(13-26(24)34)15-31-39-16-23-12-20(8-11-29(23)40-31)4-2-3-5-30(42)25-17-38-19-41(33(25)44)18-22-7-10-27(35)28(36)14-22/h2,4,6-14,16-17,19H,3,5,15,18H2,1H3,(H,37,43)/b4-2+
InChIKeySKZKRMUOKQHLIW-DUXPYHPUSA-N
MW614.05 g/mol
LogP5.79
Rot. Bonds10

About 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-methylbenzamide

2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-methylbenzamide (PubChem CID 58567548) has the molecular formula C33H26ClF2N5O3 and a molecular weight of 614.05 g/mol. Its IUPAC name is 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-methylbenzamide
PubChem CID58567548
Molecular FormulaC33H26ClF2N5O3
Molecular Weight614.05 g/mol
Exact Mass613.17
IUPAC Name2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Cc2ncc3cc(/C=C/CCC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)cc1Cl
InChIInChI=1S/C33H26ClF2N5O3/c1-37-32(43)24-9-6-21(13-26(24)34)15-31-39-16-23-12-20(8-11-29(23)40-31)4-2-3-5-30(42)25-17-38-19-41(33(25)44)18-22-7-10-27(35)28(36)14-22/h2,4,6-14,16-17,19H,3,5,15,18H2,1H3,(H,37,43)/b4-2+
InChIKeySKZKRMUOKQHLIW-DUXPYHPUSA-N
XLogP5.79
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.05
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-aminoquinazolin-6-yl)-4-chloro-N-(3-(trifluoromethyl)-phenyl)benzamide
CID 11683692
N-(4-chloro-3-(trifluoromethyl)phenyl)-4-methyl-3-(2-(methylamino)quinazolin-6-yl)benzamide
CID 16086102
N-(4-chloro-2-methyl-3-(trifluoromethyl)phenyl)-4-methyl-3-(2-(methylamino)quinazolin-6-yl)benzamide
CID 16086103
3-(2-aminoquinazolin-6-yl)-1-(4-chlorophenyl)-4-methylpyridin-2(1H)-one
CID 24879184
3-(2-aminoquinazolin-6-yl)-1-(4-chloro-3-fluorophenyl)-4-methylpyridin-2(1H)-one
CID 24879242
6-chloro-N-[4-({[8-methyl-2-(methylamino)quinazolin-4-yl]amino}methyl)phenyl]nicotinamide
CID 25027105
4-[[(1R)-1-[3-[(4-chloro-3-methylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
CID 46869183
4-[1-[3-[(4-Chloro-3-fluorobenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide
CID 66762438
4-[[(1R)-1-[3-[(3-chloro-4-methylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
CID 66762665
4-[[3-[(4-Chloro-2,6-difluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 66763250
4-[[3-[(3-Chlorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 66763440
4-[[3-[[4-Chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 66763524

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-methylbenzamide?
The IUPAC name of 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-methylbenzamide (CID 58567548) is 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-methylbenzamide is CNC(=O)c1ccc(Cc2ncc3cc(/C=C/CCC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-methylbenzamide?
The InChIKey is SKZKRMUOKQHLIW-DUXPYHPUSA-N. The full InChI is InChI=1S/C33H26ClF2N5O3/c1-37-32(43)24-9-6-21(13-26(24)34)15-31-39-16-23-12-20(8-11-29(23)40-31)4-2-3-5-30(42)25-17-38-19-41(33(25)44)18-22-7-10-27(35)28(36)14-22/h2,4,6-14,16-17,19H,3,5,15,18H2,1H3,(H,37,43)/b4-2+.
What are the key properties of 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-methylbenzamide?
2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-methylbenzamide has a molecular weight of 614.05 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 58567548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).