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

C35H40ClN7O2 — CID 22744293

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

4-[[7-chloro-3-[2-(dimethylamino)ethyl]-4-oxo-2-(piperidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 22744293) has the molecular formula C35H40ClN7O2 and a molecular weight of 626.21 g/mol. Its IUPAC name is 4-[[7-chloro-3-[2-(dimethylamino)ethyl]-4-oxo-2-(piperidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[[7-chloro-3-[2-(dimethylamino)ethyl]-4-oxo-2-(piperidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 22744293
• Molecular Formula: C35H40ClN7O2
• Molecular Weight: 626.21 g/mol
• Exact Mass: 625.29
• IUPAC Name: 4-[[7-chloro-3-[2-(dimethylamino)ethyl]-4-oxo-2-(piperidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide
• SMILES: C#CCN(Cc1cc2c(=O)n(CCN(C)C)c(CN3CCCCC3)nc2cc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1
• InChI: InChI=1S/C35H40ClN7O2/c1-4-15-42(29-12-10-27(11-13-29)34(44)38-23-26-9-8-14-37-22-26)24-28-20-30-32(21-31(28)36)39-33(25-41-16-6-5-7-17-41)43(35(30)45)19-18-40(2)3/h1,8-14,20-22H,5-7,15-19,23-25H2,2-3H3,(H,38,44)
• InChIKey: CYFGHEGPCYYUEG-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 86.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.21
LogP ≤ 5	4.56
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-[2-(dimethylamino)ethyl]-4-oxo-2-(piperidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 4-[[7-chloro-3-[2-(dimethylamino)ethyl]-4-oxo-2-(piperidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide (CID 22744293) is 4-[[7-chloro-3-[2-(dimethylamino)ethyl]-4-oxo-2-(piperidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide.

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

The canonical SMILES for 4-[[7-chloro-3-[2-(dimethylamino)ethyl]-4-oxo-2-(piperidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide is C#CCN(Cc1cc2c(=O)n(CCN(C)C)c(CN3CCCCC3)nc2cc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1.

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

The InChIKey is CYFGHEGPCYYUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40ClN7O2/c1-4-15-42(29-12-10-27(11-13-29)34(44)38-23-26-9-8-14-37-22-26)24-28-20-30-32(21-31(28)36)39-33(25-41-16-6-5-7-17-41)43(35(30)45)19-18-40(2)3/h1,8-14,20-22H,5-7,15-19,23-25H2,2-3H3,(H,38,44).

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

4-[[7-chloro-3-[2-(dimethylamino)ethyl]-4-oxo-2-(piperidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 626.21 g/mol, XLogP of 4.56, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-chloro-3-[2-(dimethylamino)ethyl]-4-oxo-2-(piperidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 22744293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).