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

C33H37ClN8O2 — CID 54592143

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

4-[[2-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-7-chloro-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 54592143) has the molecular formula C33H37ClN8O2 and a molecular weight of 613.17 g/mol. Its IUPAC name is 4-[[2-[[4-(2-aminoethyl)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-(2-aminoethyl)piperazin-1-yl]methyl]-7-chloro-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 54592143
• Molecular Formula: C33H37ClN8O2
• Molecular Weight: 613.17 g/mol
• Exact Mass: 612.27
• IUPAC Name: 4-[[2-[[4-(2-aminoethyl)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(CCN)CC3)nc2cc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1
• InChI: InChI=1S/C33H37ClN8O2/c1-3-12-42(27-8-6-25(7-9-27)32(43)37-21-24-5-4-11-36-20-24)22-26-18-28-30(19-29(26)34)38-31(39(2)33(28)44)23-41-16-14-40(13-10-35)15-17-41/h1,4-9,11,18-20H,10,12-17,21-23,35H2,2H3,(H,37,43)
• InChIKey: IXSHUAWZJLAPHA-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 112.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.17
LogP ≤ 5	2.63
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-(2-aminoethyl)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-(2-aminoethyl)piperazin-1-yl]methyl]-7-chloro-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide (CID 54592143) is 4-[[2-[[4-(2-aminoethyl)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-(2-aminoethyl)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-(2-aminoethyl)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(CCN)CC3)nc2cc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1.

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

The InChIKey is IXSHUAWZJLAPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN8O2/c1-3-12-42(27-8-6-25(7-9-27)32(43)37-21-24-5-4-11-36-20-24)22-26-18-28-30(19-29(26)34)38-31(39(2)33(28)44)23-41-16-14-40(13-10-35)15-17-41/h1,4-9,11,18-20H,10,12-17,21-23,35H2,2H3,(H,37,43).

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

4-[[2-[[4-(2-aminoethyl)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 613.17 g/mol, XLogP of 2.63, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[4-(2-aminoethyl)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 54592143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).