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

C28H32ClN7O — CID 129166222

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

4-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-1H-pyridin-2-one (PubChem CID 129166222) has the molecular formula C28H32ClN7O and a molecular weight of 518.07 g/mol. Its IUPAC name is 4-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 4-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-1H-pyridin-2-one
• PubChem CID: 129166222
• Molecular Formula: C28H32ClN7O
• Molecular Weight: 518.07 g/mol
• Exact Mass: 517.24
• IUPAC Name: 4-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-1H-pyridin-2-one
• SMILES: CN(C)CCN1CCN(c2nc(NCc3cccc(Cl)c3)c3cc(-c4cc[nH]c(=O)c4)ccc3n2)CC1
• InChI: InChI=1S/C28H32ClN7O/c1-34(2)10-11-35-12-14-36(15-13-35)28-32-25-7-6-21(22-8-9-30-26(37)18-22)17-24(25)27(33-28)31-19-20-4-3-5-23(29)16-20/h3-9,16-18H,10-15,19H2,1-2H3,(H,30,37)(H,31,32,33)
• InChIKey: RSRTUCHQDYIFPR-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 80.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.07
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-1H-pyridin-2-one?

The IUPAC name of 4-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-1H-pyridin-2-one (CID 129166222) is 4-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-1H-pyridin-2-one.

What is the SMILES notation for 4-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-1H-pyridin-2-one?

The canonical SMILES for 4-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-1H-pyridin-2-one is CN(C)CCN1CCN(c2nc(NCc3cccc(Cl)c3)c3cc(-c4cc[nH]c(=O)c4)ccc3n2)CC1.

What is the InChIKey of 4-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-1H-pyridin-2-one?

The InChIKey is RSRTUCHQDYIFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN7O/c1-34(2)10-11-35-12-14-36(15-13-35)28-32-25-7-6-21(22-8-9-30-26(37)18-22)17-24(25)27(33-28)31-19-20-4-3-5-23(29)16-20/h3-9,16-18H,10-15,19H2,1-2H3,(H,30,37)(H,31,32,33).

What are the key properties of 4-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-1H-pyridin-2-one?

4-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-1H-pyridin-2-one has a molecular weight of 518.07 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-1H-pyridin-2-one is sourced from PubChem (CID 129166222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).