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

C31H31ClN6O2 — CID 11071754

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

4-[[7-chloro-3-methyl-4-oxo-2-(pyrrolidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 11071754) has the molecular formula C31H31ClN6O2 and a molecular weight of 555.08 g/mol. Its IUPAC name is 4-[[7-chloro-3-methyl-4-oxo-2-(pyrrolidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[[7-chloro-3-methyl-4-oxo-2-(pyrrolidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 11071754
• Molecular Formula: C31H31ClN6O2
• Molecular Weight: 555.08 g/mol
• Exact Mass: 554.22
• IUPAC Name: 4-[[7-chloro-3-methyl-4-oxo-2-(pyrrolidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide
• SMILES: C#CCN(Cc1cc2c(=O)n(C)c(CN3CCCC3)nc2cc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1
• InChI: InChI=1S/C31H31ClN6O2/c1-3-13-38(25-10-8-23(9-11-25)30(39)34-19-22-7-6-12-33-18-22)20-24-16-26-28(17-27(24)32)35-29(36(2)31(26)40)21-37-14-4-5-15-37/h1,6-12,16-18H,4-5,13-15,19-21H2,2H3,(H,34,39)
• InChIKey: AQSSTDOQVNXAQP-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.08
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(pyrrolidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 4-[[7-chloro-3-methyl-4-oxo-2-(pyrrolidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide (CID 11071754) is 4-[[7-chloro-3-methyl-4-oxo-2-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for 4-[[7-chloro-3-methyl-4-oxo-2-(pyrrolidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide is C#CCN(Cc1cc2c(=O)n(C)c(CN3CCCC3)nc2cc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1.

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

The InChIKey is AQSSTDOQVNXAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN6O2/c1-3-13-38(25-10-8-23(9-11-25)30(39)34-19-22-7-6-12-33-18-22)20-24-16-26-28(17-27(24)32)35-29(36(2)31(26)40)21-37-14-4-5-15-37/h1,6-12,16-18H,4-5,13-15,19-21H2,2H3,(H,34,39).

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

4-[[7-chloro-3-methyl-4-oxo-2-(pyrrolidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 555.08 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-chloro-3-methyl-4-oxo-2-(pyrrolidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 11071754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).