4-[[7-chloro-3-methyl-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide

C37H36ClN7O2 — CID 11828408

About 4-[[7-chloro-3-methyl-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide

4-[[7-chloro-3-methyl-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 11828408) has the molecular formula C37H36ClN7O2 and a molecular weight of 646.20 g/mol. Its IUPAC name is 4-[[7-chloro-3-methyl-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[[7-chloro-3-methyl-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 11828408
• Molecular Formula: C37H36ClN7O2
• Molecular Weight: 646.20 g/mol
• Exact Mass: 645.26
• IUPAC Name: 4-[[7-chloro-3-methyl-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide
• SMILES: C#CCN(Cc1cc2c(=O)n(C)c(CN3CCN(c4ccccc4)CC3)nc2cc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1
• InChI: InChI=1S/C37H36ClN7O2/c1-3-16-45(31-13-11-28(12-14-31)36(46)40-24-27-8-7-15-39-23-27)25-29-21-32-34(22-33(29)38)41-35(42(2)37(32)47)26-43-17-19-44(20-18-43)30-9-5-4-6-10-30/h1,4-15,21-23H,16-20,24-26H2,2H3,(H,40,46)
• InChIKey: BWXHDEQBNGJGJX-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 86.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.20
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[7-chloro-3-methyl-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 4-[[7-chloro-3-methyl-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide (CID 11828408) is 4-[[7-chloro-3-methyl-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for 4-[[7-chloro-3-methyl-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for 4-[[7-chloro-3-methyl-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide is C#CCN(Cc1cc2c(=O)n(C)c(CN3CCN(c4ccccc4)CC3)nc2cc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1.

What is the InChIKey of 4-[[7-chloro-3-methyl-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is BWXHDEQBNGJGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36ClN7O2/c1-3-16-45(31-13-11-28(12-14-31)36(46)40-24-27-8-7-15-39-23-27)25-29-21-32-34(22-33(29)38)41-35(42(2)37(32)47)26-43-17-19-44(20-18-43)30-9-5-4-6-10-30/h1,4-15,21-23H,16-20,24-26H2,2H3,(H,40,46).

What are the key properties of 4-[[7-chloro-3-methyl-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide?

4-[[7-chloro-3-methyl-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 646.20 g/mol, XLogP of 4.87, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-chloro-3-methyl-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 11828408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).