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

C33H36ClN7O2 — CID 10875709

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

4-[[7-chloro-2-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 10875709) has the molecular formula C33H36ClN7O2 and a molecular weight of 598.15 g/mol. Its IUPAC name is 4-[[7-chloro-2-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[[7-chloro-2-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 10875709
• Molecular Formula: C33H36ClN7O2
• Molecular Weight: 598.15 g/mol
• Exact Mass: 597.26
• IUPAC Name: 4-[[7-chloro-2-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide
• SMILES: C#CCN(Cc1cc2c(=O)n(C)c(CN3CCN(CC)CC3)nc2cc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1
• InChI: InChI=1S/C33H36ClN7O2/c1-4-13-41(27-10-8-25(9-11-27)32(42)36-21-24-7-6-12-35-20-24)22-26-18-28-30(19-29(26)34)37-31(38(3)33(28)43)23-40-16-14-39(5-2)15-17-40/h1,6-12,18-20H,5,13-17,21-23H2,2-3H3,(H,36,42)
• InChIKey: NTAXLSLJDSUQBG-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 86.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.15
LogP ≤ 5	3.69
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-2-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 4-[[7-chloro-2-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide (CID 10875709) is 4-[[7-chloro-2-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide.

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

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

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

The InChIKey is NTAXLSLJDSUQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN7O2/c1-4-13-41(27-10-8-25(9-11-27)32(42)36-21-24-7-6-12-35-20-24)22-26-18-28-30(19-29(26)34)37-31(38(3)33(28)43)23-40-16-14-39(5-2)15-17-40/h1,6-12,18-20H,5,13-17,21-23H2,2-3H3,(H,36,42).

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

4-[[7-chloro-2-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 598.15 g/mol, XLogP of 3.69, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-chloro-2-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 10875709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).