2-[4-[4-[(3-chlorophenyl)methylamino]-6-(1-methyl-6-oxo-3-pyridinyl)quinazolin-2-yl]piperazin-1-yl]-N,N-dimethylacetamide

C29H32ClN7O2 — CID 129166053

About 2-[4-[4-[(3-chlorophenyl)methylamino]-6-(1-methyl-6-oxo-3-pyridinyl)quinazolin-2-yl]piperazin-1-yl]-N,N-dimethylacetamide

2-[4-[4-[(3-chlorophenyl)methylamino]-6-(1-methyl-6-oxo-3-pyridinyl)quinazolin-2-yl]piperazin-1-yl]-N,N-dimethylacetamide (PubChem CID 129166053) has the molecular formula C29H32ClN7O2 and a molecular weight of 546.08 g/mol. Its IUPAC name is 2-[4-[4-[(3-chlorophenyl)methylamino]-6-(1-methyl-6-oxo-3-pyridinyl)quinazolin-2-yl]piperazin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[4-[4-[(3-chlorophenyl)methylamino]-6-(1-methyl-6-oxo-3-pyridinyl)quinazolin-2-yl]piperazin-1-yl]-N,N-dimethylacetamide
• PubChem CID: 129166053
• Molecular Formula: C29H32ClN7O2
• Molecular Weight: 546.08 g/mol
• Exact Mass: 545.23
• IUPAC Name: 2-[4-[4-[(3-chlorophenyl)methylamino]-6-(1-methyl-6-oxo-3-pyridinyl)quinazolin-2-yl]piperazin-1-yl]-N,N-dimethylacetamide
• SMILES: CN(C)C(=O)CN1CCN(c2nc(NCc3cccc(Cl)c3)c3cc(-c4ccc(=O)n(C)c4)ccc3n2)CC1
• InChI: InChI=1S/C29H32ClN7O2/c1-34(2)27(39)19-36-11-13-37(14-12-36)29-32-25-9-7-21(22-8-10-26(38)35(3)18-22)16-24(25)28(33-29)31-17-20-5-4-6-23(30)15-20/h4-10,15-16,18H,11-14,17,19H2,1-3H3,(H,31,32,33)
• InChIKey: JNIOALUIMLHHDX-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 86.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.08
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(3-chlorophenyl)methylamino]-6-(1-methyl-6-oxo-3-pyridinyl)quinazolin-2-yl]piperazin-1-yl]-N,N-dimethylacetamide?

The IUPAC name of 2-[4-[4-[(3-chlorophenyl)methylamino]-6-(1-methyl-6-oxo-3-pyridinyl)quinazolin-2-yl]piperazin-1-yl]-N,N-dimethylacetamide (CID 129166053) is 2-[4-[4-[(3-chlorophenyl)methylamino]-6-(1-methyl-6-oxo-3-pyridinyl)quinazolin-2-yl]piperazin-1-yl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[4-[4-[(3-chlorophenyl)methylamino]-6-(1-methyl-6-oxo-3-pyridinyl)quinazolin-2-yl]piperazin-1-yl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[4-[4-[(3-chlorophenyl)methylamino]-6-(1-methyl-6-oxo-3-pyridinyl)quinazolin-2-yl]piperazin-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1CCN(c2nc(NCc3cccc(Cl)c3)c3cc(-c4ccc(=O)n(C)c4)ccc3n2)CC1.

What is the InChIKey of 2-[4-[4-[(3-chlorophenyl)methylamino]-6-(1-methyl-6-oxo-3-pyridinyl)quinazolin-2-yl]piperazin-1-yl]-N,N-dimethylacetamide?

The InChIKey is JNIOALUIMLHHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN7O2/c1-34(2)27(39)19-36-11-13-37(14-12-36)29-32-25-9-7-21(22-8-10-26(38)35(3)18-22)16-24(25)28(33-29)31-17-20-5-4-6-23(30)15-20/h4-10,15-16,18H,11-14,17,19H2,1-3H3,(H,31,32,33).

What are the key properties of 2-[4-[4-[(3-chlorophenyl)methylamino]-6-(1-methyl-6-oxo-3-pyridinyl)quinazolin-2-yl]piperazin-1-yl]-N,N-dimethylacetamide?

2-[4-[4-[(3-chlorophenyl)methylamino]-6-(1-methyl-6-oxo-3-pyridinyl)quinazolin-2-yl]piperazin-1-yl]-N,N-dimethylacetamide has a molecular weight of 546.08 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[(3-chlorophenyl)methylamino]-6-(1-methyl-6-oxo-3-pyridinyl)quinazolin-2-yl]piperazin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 129166053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).