4-cyano-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide

C28H26N6O2 — CID 70685868

IUPAC4-cyano-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(C#N)cc2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIInChI=1S/C28H26N6O2/c1-19-3-8-22(31-27(35)21-6-4-20(17-29)5-7-21)15-26(19)34-18-30-25-10-9-23(16-24(25)28(34)36)33-13-11-32(2)12-14-33/h3-10,15-16,18H,11-14H2,1-2H3,(H,31,35)
InChIKeySIIRMPMJLBEIDY-UHFFFAOYSA-N
MW478.56 g/mol
LogP3.57
Rot. Bonds4

About 4-cyano-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide

4-cyano-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide (PubChem CID 70685868) has the molecular formula C28H26N6O2 and a molecular weight of 478.56 g/mol. Its IUPAC name is 4-cyano-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide
PubChem CID70685868
Molecular FormulaC28H26N6O2
Molecular Weight478.56 g/mol
Exact Mass478.21
IUPAC Name4-cyano-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(C#N)cc2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIInChI=1S/C28H26N6O2/c1-19-3-8-22(31-27(35)21-6-4-20(17-29)5-7-21)15-26(19)34-18-30-25-10-9-23(16-24(25)28(34)36)33-13-11-32(2)12-14-33/h3-10,15-16,18H,11-14H2,1-2H3,(H,31,35)
InChIKeySIIRMPMJLBEIDY-UHFFFAOYSA-N
XLogP3.57
TPSA94.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-cyano-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide with MolForge

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Related Compounds

AZ-628
CID 11676786
Azd-6703
CID 11373432
N-cyclobutyl-4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3(4H)-yl]benzamide
CID 11224214
N-ethyl-4-methyl-3-[6-(4-methyl-piperazin-1-yl)-4-oxo-4H-quinazolin-3-yl]benzamide
CID 15951509
2-fluoro-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide
CID 70690019
N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]cyclopropanecarboxamide
CID 70690020
N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]-3-morpholin-4-ylbenzamide
CID 70696332
4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-propan-2-ylbenzamide
CID 70696348
3-((4-(4-phenylpiperazine-1-carbonyl)cyclohexyl)methyl)quinazolin-4(3H)-one
CID 4908558
n-Cyclopentyl-4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3(4h)-yl]benzamide
CID 11236166
3-(2-methylbut-3-yn-2-yl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide
CID 11633786
N-(2-aminophenyl)-4-((4-oxoquinazolin-3(4H)-yl)methyl)benzamide
CID 22478660

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide?
The IUPAC name of 4-cyano-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide (CID 70685868) is 4-cyano-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide.
What is the SMILES notation for 4-cyano-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide?
The canonical SMILES for 4-cyano-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide is Cc1ccc(NC(=O)c2ccc(C#N)cc2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O.
What is the InChIKey of 4-cyano-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide?
The InChIKey is SIIRMPMJLBEIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O2/c1-19-3-8-22(31-27(35)21-6-4-20(17-29)5-7-21)15-26(19)34-18-30-25-10-9-23(16-24(25)28(34)36)33-13-11-32(2)12-14-33/h3-10,15-16,18H,11-14H2,1-2H3,(H,31,35).
What are the key properties of 4-cyano-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide?
4-cyano-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide has a molecular weight of 478.56 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide is sourced from PubChem (CID 70685868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).