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

C29H34ClN7O — CID 129165813

IUPAC5-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-3-methyl-1H-pyridin-2-one
SMILESCc1cc(-c2ccc3nc(N4CCN(CCN(C)C)CC4)nc(NCc4cccc(Cl)c4)c3c2)c[nH]c1=O
InChIInChI=1S/C29H34ClN7O/c1-20-15-23(19-32-28(20)38)22-7-8-26-25(17-22)27(31-18-21-5-4-6-24(30)16-21)34-29(33-26)37-13-11-36(12-14-37)10-9-35(2)3/h4-8,15-17,19H,9-14,18H2,1-3H3,(H,32,38)(H,31,33,34)
InChIKeyRSGSAWWYESIGAH-UHFFFAOYSA-N
MW532.09 g/mol
LogP4.24
Rot. Bonds8

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

5-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-3-methyl-1H-pyridin-2-one (PubChem CID 129165813) 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]-3-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-3-methyl-1H-pyridin-2-one
PubChem CID129165813
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]-3-methyl-1H-pyridin-2-one
SMILESCc1cc(-c2ccc3nc(N4CCN(CCN(C)C)CC4)nc(NCc4cccc(Cl)c4)c3c2)c[nH]c1=O
InChIInChI=1S/C29H34ClN7O/c1-20-15-23(19-32-28(20)38)22-7-8-26-25(17-22)27(31-18-21-5-4-6-24(30)16-21)34-29(33-26)37-13-11-36(12-14-37)10-9-35(2)3/h4-8,15-17,19H,9-14,18H2,1-3H3,(H,32,38)(H,31,33,34)
InChIKeyRSGSAWWYESIGAH-UHFFFAOYSA-N
XLogP4.24
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.09
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]-3-methyl-1H-pyridin-2-one?
The IUPAC name of 5-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-3-methyl-1H-pyridin-2-one (CID 129165813) is 5-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-3-methyl-1H-pyridin-2-one.
What is the SMILES notation for 5-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-3-methyl-1H-pyridin-2-one?
The canonical SMILES for 5-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-3-methyl-1H-pyridin-2-one is Cc1cc(-c2ccc3nc(N4CCN(CCN(C)C)CC4)nc(NCc4cccc(Cl)c4)c3c2)c[nH]c1=O.
What is the InChIKey of 5-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-3-methyl-1H-pyridin-2-one?
The InChIKey is RSGSAWWYESIGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN7O/c1-20-15-23(19-32-28(20)38)22-7-8-26-25(17-22)27(31-18-21-5-4-6-24(30)16-21)34-29(33-26)37-13-11-36(12-14-37)10-9-35(2)3/h4-8,15-17,19H,9-14,18H2,1-3H3,(H,32,38)(H,31,33,34).
What are the key properties of 5-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-3-methyl-1H-pyridin-2-one?
5-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-3-methyl-1H-pyridin-2-one has a molecular weight of 532.09 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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]-3-methyl-1H-pyridin-2-one is sourced from PubChem (CID 129165813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).