2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide

C39H39ClF2N6O3 — CID 58567493

IUPAC2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCc1c(C(=O)CC/C=C/c2ccc3nc(Cc4ccc(C(=O)NC5CCN(C)CC5)c(Cl)c4)ncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C
InChIInChI=1S/C39H39ClF2N6O3/c1-24-37(39(51)48(47(24)3)23-27-9-12-32(41)33(42)20-27)35(49)7-5-4-6-25-10-13-34-28(18-25)22-43-36(45-34)21-26-8-11-30(31(40)19-26)38(50)44-29-14-16-46(2)17-15-29/h4,6,8-13,18-20,22,29H,5,7,14-17,21,23H2,1-3H3,(H,44,50)/b6-4+
InChIKeyYIAKFTBCFPFSKC-GQCTYLIASA-N
MW713.23 g/mol
LogP6.51
Rot. Bonds11

About 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide

2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 58567493) has the molecular formula C39H39ClF2N6O3 and a molecular weight of 713.23 g/mol. Its IUPAC name is 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID58567493
Molecular FormulaC39H39ClF2N6O3
Molecular Weight713.23 g/mol
Exact Mass712.27
IUPAC Name2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCc1c(C(=O)CC/C=C/c2ccc3nc(Cc4ccc(C(=O)NC5CCN(C)CC5)c(Cl)c4)ncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C
InChIInChI=1S/C39H39ClF2N6O3/c1-24-37(39(51)48(47(24)3)23-27-9-12-32(41)33(42)20-27)35(49)7-5-4-6-25-10-13-34-28(18-25)22-43-36(45-34)21-26-8-11-30(31(40)19-26)38(50)44-29-14-16-46(2)17-15-29/h4,6,8-13,18-20,22,29H,5,7,14-17,21,23H2,1-3H3,(H,44,50)/b6-4+
InChIKeyYIAKFTBCFPFSKC-GQCTYLIASA-N
XLogP6.51
TPSA102.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.23
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide 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

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
4-[[(1R)-1-[3-[(3-chloro-4-methylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
CID 66762665
N-[4-({[7-(2-chloropyridin-3-yl)-2-(dimethylamino)quinazolin-4-yl]amino}methyl)phenyl]-4-fluorobenzamide
CID 25026310
3-chloro-N-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)benzamide
CID 71183554
1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indol-1-yl)acetyl)-N-(2''-chloro-2-fluorobiphenyl-3-yl)-4,5-dihydro-1H-pyrazole-5-carboxamide
CID 126642825
4-(8-(3-acrylamidophenyl)quinazolin-6-yl)-3-chloro-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 134264537
6-chloro-N-[4-[[[2-(dimethylamino)-7-fluoro-8-methylquinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide
CID 25024151
6-chloro-N-[4-[(1S)-1-[[2-(dimethylamino)-6-methylquinazolin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide
CID 87628953
6-chloro-N-[4-[(1S)-1-[[2-(dimethylamino)-8-methylquinazolin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide
CID 87630402
4-(8-(3-acrylamidophenyl)quinazolin-6-yl)-3-chloro-N-(pyridin-2-yl)benzamide
CID 134264601
4-(8-(3-acrylamidophenyl)-5-aminoquinazolin-6-yl)-3-chloro-N-(pyridin-2-yl)benzamide
CID 134264752

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide (CID 58567493) is 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide is Cc1c(C(=O)CC/C=C/c2ccc3nc(Cc4ccc(C(=O)NC5CCN(C)CC5)c(Cl)c4)ncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C.
What is the InChIKey of 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is YIAKFTBCFPFSKC-GQCTYLIASA-N. The full InChI is InChI=1S/C39H39ClF2N6O3/c1-24-37(39(51)48(47(24)3)23-27-9-12-32(41)33(42)20-27)35(49)7-5-4-6-25-10-13-34-28(18-25)22-43-36(45-34)21-26-8-11-30(31(40)19-26)38(50)44-29-14-16-46(2)17-15-29/h4,6,8-13,18-20,22,29H,5,7,14-17,21,23H2,1-3H3,(H,44,50)/b6-4+.
What are the key properties of 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide?
2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 713.23 g/mol, XLogP of 6.51, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 58567493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).