5-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-1-methylpyridin-2-one

C29H34ClN7O — CID 129182189

IUPAC5-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-1-methylpyridin-2-one
SMILESCN(C)CCN1CCN(c2nc(NCc3cccc(Cl)c3)c3cc(-c4ccc(=O)n(C)c4)ccc3n2)CC1
InChIInChI=1S/C29H34ClN7O/c1-34(2)11-12-36-13-15-37(16-14-36)29-32-26-9-7-22(23-8-10-27(38)35(3)20-23)18-25(26)28(33-29)31-19-21-5-4-6-24(30)17-21/h4-10,17-18,20H,11-16,19H2,1-3H3,(H,31,32,33)
InChIKeyPOKZINYHLOHGEB-UHFFFAOYSA-N
MW532.09 g/mol
LogP3.94
Rot. Bonds8

About 5-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-1-methylpyridin-2-one

5-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-1-methylpyridin-2-one (PubChem CID 129182189) has the molecular formula C29H34ClN7O and a molecular weight of 532.09 g/mol. Its IUPAC name is 5-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-1-methylpyridin-2-one
PubChem CID129182189
Molecular FormulaC29H34ClN7O
Molecular Weight532.09 g/mol
Exact Mass531.25
IUPAC Name5-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-1-methylpyridin-2-one
SMILESCN(C)CCN1CCN(c2nc(NCc3cccc(Cl)c3)c3cc(-c4ccc(=O)n(C)c4)ccc3n2)CC1
InChIInChI=1S/C29H34ClN7O/c1-34(2)11-12-36-13-15-37(16-14-36)29-32-26-9-7-22(23-8-10-27(38)35(3)20-23)18-25(26)28(33-29)31-19-21-5-4-6-24(30)17-21/h4-10,17-18,20H,11-16,19H2,1-3H3,(H,31,32,33)
InChIKeyPOKZINYHLOHGEB-UHFFFAOYSA-N
XLogP3.94
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.09
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-Chloro-4-phenyl-2-(piperazin-1-yl)quinazoline
CID 658787
N-{4-[(2-carbamimidamidocyclohexyl)amino]-6-methylquinazolin-2-yl}-4-chlorobenzamide
CID 17864714
3-[4-({2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl}amino)butyl]guanidine
CID 22667956
N-(2-aminoethyl)-2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-amine
CID 25190632
N-(4-{[(1S,2R)-2-carbamimidamidocyclohexyl]amino}-6-methylquinazolin-2-yl)-4-chlorobenzamide
CID 25190636
9-(2-aminopyrimidin-5-yl)-1-(3-chloro-4-fluorophenyl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51351032
N-(4-aminobutyl)-2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-amine
CID 12084396
N-(6-aminohexyl)-2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-amine
CID 12093949
N-(6-aminohexyl)-6-tert-butyl-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-amine
CID 21100434
3-[6-({2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl}amino)hexyl]guanidine
CID 22667942
(1S,2S)-1-N-{2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl}cyclohexane-1,2-diamine
CID 25190633
(1S,2R)-1-N-{2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl}cyclohexane-1,2-diamine
CID 25190634

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-1-methylpyridin-2-one (CID 129182189) is 5-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-1-methylpyridin-2-one is CN(C)CCN1CCN(c2nc(NCc3cccc(Cl)c3)c3cc(-c4ccc(=O)n(C)c4)ccc3n2)CC1.
What is the InChIKey of 5-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-1-methylpyridin-2-one?
The InChIKey is POKZINYHLOHGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN7O/c1-34(2)11-12-36-13-15-37(16-14-36)29-32-26-9-7-22(23-8-10-27(38)35(3)20-23)18-25(26)28(33-29)31-19-21-5-4-6-24(30)17-21/h4-10,17-18,20H,11-16,19H2,1-3H3,(H,31,32,33).
What are the key properties of 5-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-1-methylpyridin-2-one?
5-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-1-methylpyridin-2-one has a molecular weight of 532.09 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 129182189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).