2-methyl-N-[(1R)-1-[5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C32H32N8O2 — CID 118032436

About 2-methyl-N-[(1R)-1-[5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-methyl-N-[(1R)-1-[5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118032436) has the molecular formula C32H32N8O2 and a molecular weight of 560.66 g/mol. Its IUPAC name is 2-methyl-N-[(1R)-1-[5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-N-[(1R)-1-[5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118032436
• Molecular Formula: C32H32N8O2
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.26
• IUPAC Name: 2-methyl-N-[(1R)-1-[5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1nn2cccnc2c1C(=O)N[C@H](C)c1nc2cccc(C#CCN3CCN(C)CC3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C32H32N8O2/c1-22-27(30-33-15-9-17-39(30)36-22)31(41)34-23(2)29-35-26-14-7-10-24(11-8-16-38-20-18-37(3)19-21-38)28(26)32(42)40(29)25-12-5-4-6-13-25/h4-7,9-10,12-15,17,23H,16,18-21H2,1-3H3,(H,34,41)/t23-/m1/s1
• InChIKey: UGMQFYYKXGCSAC-HSZRJFAPSA-N
• XLogP: 2.83
• TPSA: 100.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
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 2-methyl-N-[(1R)-1-[5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-methyl-N-[(1R)-1-[5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118032436) is 2-methyl-N-[(1R)-1-[5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-methyl-N-[(1R)-1-[5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-methyl-N-[(1R)-1-[5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn2cccnc2c1C(=O)N[C@H](C)c1nc2cccc(C#CCN3CCN(C)CC3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-methyl-N-[(1R)-1-[5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is UGMQFYYKXGCSAC-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H32N8O2/c1-22-27(30-33-15-9-17-39(30)36-22)31(41)34-23(2)29-35-26-14-7-10-24(11-8-16-38-20-18-37(3)19-21-38)28(26)32(42)40(29)25-12-5-4-6-13-25/h4-7,9-10,12-15,17,23H,16,18-21H2,1-3H3,(H,34,41)/t23-/m1/s1.

What are the key properties of 2-methyl-N-[(1R)-1-[5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-methyl-N-[(1R)-1-[5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 560.66 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[(1R)-1-[5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118032436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).