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

C38H35ClF2N6O3 — CID 58567613

IUPAC2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(NC(=O)c2ccc(Cc3ncc4cc(/C=C/CCC(=O)c5cncn(Cc6ccc(F)c(F)c6)c5=O)ccc4n3)cc2Cl)CC1
InChIInChI=1S/C38H35ClF2N6O3/c1-46-14-12-28(13-15-46)44-37(49)29-9-6-25(17-31(29)39)19-36-43-20-27-16-24(8-11-34(27)45-36)4-2-3-5-35(48)30-21-42-23-47(38(30)50)22-26-7-10-32(40)33(41)18-26/h2,4,6-11,16-18,20-21,23,28H,3,5,12-15,19,22H2,1H3,(H,44,49)/b4-2+
InChIKeyBNFZAIITZCXNQT-DUXPYHPUSA-N
MW697.19 g/mol
LogP6.26
Rot. Bonds11

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-(1-methylpiperidin-4-yl)benzamide

2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 58567613) has the molecular formula C38H35ClF2N6O3 and a molecular weight of 697.19 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-(1-methylpiperidin-4-yl)benzamide.

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-(1-methylpiperidin-4-yl)benzamide
PubChem CID58567613
Molecular FormulaC38H35ClF2N6O3
Molecular Weight697.19 g/mol
Exact Mass696.24
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-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(NC(=O)c2ccc(Cc3ncc4cc(/C=C/CCC(=O)c5cncn(Cc6ccc(F)c(F)c6)c5=O)ccc4n3)cc2Cl)CC1
InChIInChI=1S/C38H35ClF2N6O3/c1-46-14-12-28(13-15-46)44-37(49)29-9-6-25(17-31(29)39)19-36-43-20-27-16-24(8-11-34(27)45-36)4-2-3-5-35(48)30-21-42-23-47(38(30)50)22-26-7-10-32(40)33(41)18-26/h2,4,6-11,16-18,20-21,23,28H,3,5,12-15,19,22H2,1H3,(H,44,49)/b4-2+
InChIKeyBNFZAIITZCXNQT-DUXPYHPUSA-N
XLogP6.26
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.19
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(2-aminoquinazolin-6-yl)-4-chloro-N-(3-(trifluoromethyl)-phenyl)benzamide
CID 11683692
4-methyl-N-(2-methyl-3-(trifluoromethyl)phenyl)-3-(2-(1-methylpiperidin-4-ylamino)quinazolin-6-yl)benzamide
CID 16086077
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-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-[4-[9-(2-aminopyrimidin-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)benzamide
CID 56663021
8-[(4-Aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7-one
CID 90468049
4-[[(1R)-1-[3-[(4-chloro-3-methylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
CID 46869183
4-(1-{3-[(2-Chloro-pyridine-4-carbonyl)-amino]-phenyl}-2-dimethylamino-ethylamino)-quinazoline-8-carboxylic acid amide
CID 46869518
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

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-(1-methylpiperidin-4-yl)benzamide?
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-(1-methylpiperidin-4-yl)benzamide (CID 58567613) 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-(1-methylpiperidin-4-yl)benzamide.
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-(1-methylpiperidin-4-yl)benzamide?
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-(1-methylpiperidin-4-yl)benzamide is CN1CCC(NC(=O)c2ccc(Cc3ncc4cc(/C=C/CCC(=O)c5cncn(Cc6ccc(F)c(F)c6)c5=O)ccc4n3)cc2Cl)CC1.
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-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is BNFZAIITZCXNQT-DUXPYHPUSA-N. The full InChI is InChI=1S/C38H35ClF2N6O3/c1-46-14-12-28(13-15-46)44-37(49)29-9-6-25(17-31(29)39)19-36-43-20-27-16-24(8-11-34(27)45-36)4-2-3-5-35(48)30-21-42-23-47(38(30)50)22-26-7-10-32(40)33(41)18-26/h2,4,6-11,16-18,20-21,23,28H,3,5,12-15,19,22H2,1H3,(H,44,49)/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-(1-methylpiperidin-4-yl)benzamide?
2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 697.19 g/mol, XLogP of 6.26, 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]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 58567613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).