4-[[7-chloro-3-methyl-2-[(4-methylpiperazin-1-yl)methyl]-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(3-imidazol-1-ylpropyl)benzamide

C32H37ClN8O2 — CID 11114675

About 4-[[7-chloro-3-methyl-2-[(4-methylpiperazin-1-yl)methyl]-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(3-imidazol-1-ylpropyl)benzamide

4-[[7-chloro-3-methyl-2-[(4-methylpiperazin-1-yl)methyl]-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(3-imidazol-1-ylpropyl)benzamide (PubChem CID 11114675) has the molecular formula C32H37ClN8O2 and a molecular weight of 601.16 g/mol. Its IUPAC name is 4-[[7-chloro-3-methyl-2-[(4-methylpiperazin-1-yl)methyl]-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(3-imidazol-1-ylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-[[7-chloro-3-methyl-2-[(4-methylpiperazin-1-yl)methyl]-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(3-imidazol-1-ylpropyl)benzamide
• PubChem CID: 11114675
• Molecular Formula: C32H37ClN8O2
• Molecular Weight: 601.16 g/mol
• Exact Mass: 600.27
• IUPAC Name: 4-[[7-chloro-3-methyl-2-[(4-methylpiperazin-1-yl)methyl]-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(3-imidazol-1-ylpropyl)benzamide
• SMILES: C#CCN(Cc1cc2c(=O)n(C)c(CN3CCN(C)CC3)nc2cc1Cl)c1ccc(C(=O)NCCCn2ccnc2)cc1
• InChI: InChI=1S/C32H37ClN8O2/c1-4-12-41(26-8-6-24(7-9-26)31(42)35-10-5-13-40-14-11-34-23-40)21-25-19-27-29(20-28(25)33)36-30(38(3)32(27)43)22-39-17-15-37(2)16-18-39/h1,6-9,11,14,19-20,23H,5,10,12-13,15-18,21-22H2,2-3H3,(H,35,42)
• InChIKey: NZGBUYJLINOODR-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 91.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.16
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[7-chloro-3-methyl-2-[(4-methylpiperazin-1-yl)methyl]-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(3-imidazol-1-ylpropyl)benzamide?

The IUPAC name of 4-[[7-chloro-3-methyl-2-[(4-methylpiperazin-1-yl)methyl]-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(3-imidazol-1-ylpropyl)benzamide (CID 11114675) is 4-[[7-chloro-3-methyl-2-[(4-methylpiperazin-1-yl)methyl]-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(3-imidazol-1-ylpropyl)benzamide.

What is the SMILES notation for 4-[[7-chloro-3-methyl-2-[(4-methylpiperazin-1-yl)methyl]-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(3-imidazol-1-ylpropyl)benzamide?

The canonical SMILES for 4-[[7-chloro-3-methyl-2-[(4-methylpiperazin-1-yl)methyl]-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(3-imidazol-1-ylpropyl)benzamide is C#CCN(Cc1cc2c(=O)n(C)c(CN3CCN(C)CC3)nc2cc1Cl)c1ccc(C(=O)NCCCn2ccnc2)cc1.

What is the InChIKey of 4-[[7-chloro-3-methyl-2-[(4-methylpiperazin-1-yl)methyl]-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(3-imidazol-1-ylpropyl)benzamide?

The InChIKey is NZGBUYJLINOODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN8O2/c1-4-12-41(26-8-6-24(7-9-26)31(42)35-10-5-13-40-14-11-34-23-40)21-25-19-27-29(20-28(25)33)36-30(38(3)32(27)43)22-39-17-15-37(2)16-18-39/h1,6-9,11,14,19-20,23H,5,10,12-13,15-18,21-22H2,2-3H3,(H,35,42).

What are the key properties of 4-[[7-chloro-3-methyl-2-[(4-methylpiperazin-1-yl)methyl]-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(3-imidazol-1-ylpropyl)benzamide?

4-[[7-chloro-3-methyl-2-[(4-methylpiperazin-1-yl)methyl]-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(3-imidazol-1-ylpropyl)benzamide has a molecular weight of 601.16 g/mol, XLogP of 2.99, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-chloro-3-methyl-2-[(4-methylpiperazin-1-yl)methyl]-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(3-imidazol-1-ylpropyl)benzamide is sourced from PubChem (CID 11114675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).