2-(4-methylpiperazin-1-yl)-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide

C34H37N5O3 — CID 10120467

About 2-(4-methylpiperazin-1-yl)-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide

2-(4-methylpiperazin-1-yl)-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide (PubChem CID 10120467) has the molecular formula C34H37N5O3 and a molecular weight of 563.70 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-methylpiperazin-1-yl)-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide
• PubChem CID: 10120467
• Molecular Formula: C34H37N5O3
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.29
• IUPAC Name: 2-(4-methylpiperazin-1-yl)-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide
• SMILES: C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cccc(NC(=O)CN2CCN(C)CC2)c1
• InChI: InChI=1S/C34H37N5O3/c1-5-19-42-29-13-14-31-30(21-29)33(27-11-9-26(10-12-27)24(2)3)36-34(41)39(31)22-25-7-6-8-28(20-25)35-32(40)23-38-17-15-37(4)16-18-38/h1,6-14,20-21,24H,15-19,22-23H2,2-4H3,(H,35,40)
• InChIKey: SCGDDMDYSQTMGW-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	4.43
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 2-(4-methylpiperazin-1-yl)-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide?

The IUPAC name of 2-(4-methylpiperazin-1-yl)-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide (CID 10120467) is 2-(4-methylpiperazin-1-yl)-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide.

What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide?

The canonical SMILES for 2-(4-methylpiperazin-1-yl)-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide is C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cccc(NC(=O)CN2CCN(C)CC2)c1.

What is the InChIKey of 2-(4-methylpiperazin-1-yl)-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide?

The InChIKey is SCGDDMDYSQTMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O3/c1-5-19-42-29-13-14-31-30(21-29)33(27-11-9-26(10-12-27)24(2)3)36-34(41)39(31)22-25-7-6-8-28(20-25)35-32(40)23-38-17-15-37(4)16-18-38/h1,6-14,20-21,24H,15-19,22-23H2,2-4H3,(H,35,40).

What are the key properties of 2-(4-methylpiperazin-1-yl)-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide?

2-(4-methylpiperazin-1-yl)-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide has a molecular weight of 563.70 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylpiperazin-1-yl)-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 10120467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).