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

C34H39ClN8O2 — CID 56680013

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

4-[[2-[[4-(3-aminopropyl)piperazin-1-yl]methyl]-7-chloro-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 56680013) has the molecular formula C34H39ClN8O2 and a molecular weight of 627.19 g/mol. Its IUPAC name is 4-[[2-[[4-(3-aminopropyl)piperazin-1-yl]methyl]-7-chloro-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[[2-[[4-(3-aminopropyl)piperazin-1-yl]methyl]-7-chloro-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 56680013
• Molecular Formula: C34H39ClN8O2
• Molecular Weight: 627.19 g/mol
• Exact Mass: 626.29
• IUPAC Name: 4-[[2-[[4-(3-aminopropyl)piperazin-1-yl]methyl]-7-chloro-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide
• SMILES: C#CCN(Cc1cc2c(=O)n(C)c(CN3CCN(CCCN)CC3)nc2cc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1
• InChI: InChI=1S/C34H39ClN8O2/c1-3-13-43(28-9-7-26(8-10-28)33(44)38-22-25-6-4-12-37-21-25)23-27-19-29-31(20-30(27)35)39-32(40(2)34(29)45)24-42-17-15-41(16-18-42)14-5-11-36/h1,4,6-10,12,19-21H,5,11,13-18,22-24,36H2,2H3,(H,38,44)
• InChIKey: PUTXDNZNQHTEGH-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 112.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.19
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[[4-(3-aminopropyl)piperazin-1-yl]methyl]-7-chloro-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide (CID 56680013) is 4-[[2-[[4-(3-aminopropyl)piperazin-1-yl]methyl]-7-chloro-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide.

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

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

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

The InChIKey is PUTXDNZNQHTEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClN8O2/c1-3-13-43(28-9-7-26(8-10-28)33(44)38-22-25-6-4-12-37-21-25)23-27-19-29-31(20-30(27)35)39-32(40(2)34(29)45)24-42-17-15-41(16-18-42)14-5-11-36/h1,4,6-10,12,19-21H,5,11,13-18,22-24,36H2,2H3,(H,38,44).

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

4-[[2-[[4-(3-aminopropyl)piperazin-1-yl]methyl]-7-chloro-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 627.19 g/mol, XLogP of 3.02, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[4-(3-aminopropyl)piperazin-1-yl]methyl]-7-chloro-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 56680013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).