2-amino-N-[1-[5-[2-(2,6-dimethyloxan-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C32H31N7O3 — CID 118003651

About 2-amino-N-[1-[5-[2-(2,6-dimethyloxan-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[1-[5-[2-(2,6-dimethyloxan-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118003651) has the molecular formula C32H31N7O3 and a molecular weight of 561.65 g/mol. Its IUPAC name is 2-amino-N-[1-[5-[2-(2,6-dimethyloxan-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[5-[2-(2,6-dimethyloxan-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118003651
• Molecular Formula: C32H31N7O3
• Molecular Weight: 561.65 g/mol
• Exact Mass: 561.25
• IUPAC Name: 2-amino-N-[1-[5-[2-(2,6-dimethyloxan-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC1CC(C#Cc2cccc3nc(C(C)NC(=O)c4c(N)nn5cccnc45)n(-c4ccccc4)c(=O)c23)CC(C)O1
• InChI: InChI=1S/C32H31N7O3/c1-19-17-22(18-20(2)42-19)13-14-23-9-7-12-25-26(23)32(41)39(24-10-5-4-6-11-24)29(36-25)21(3)35-31(40)27-28(33)37-38-16-8-15-34-30(27)38/h4-12,15-16,19-22H,17-18H2,1-3H3,(H2,33,37)(H,35,40)
• InChIKey: JISMYMOYIUXKJH-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 129.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.65
LogP ≤ 5	4.06
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 2-amino-N-[1-[5-[2-(2,6-dimethyloxan-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[1-[5-[2-(2,6-dimethyloxan-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118003651) is 2-amino-N-[1-[5-[2-(2,6-dimethyloxan-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[1-[5-[2-(2,6-dimethyloxan-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[1-[5-[2-(2,6-dimethyloxan-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC1CC(C#Cc2cccc3nc(C(C)NC(=O)c4c(N)nn5cccnc45)n(-c4ccccc4)c(=O)c23)CC(C)O1.

What is the InChIKey of 2-amino-N-[1-[5-[2-(2,6-dimethyloxan-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is JISMYMOYIUXKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N7O3/c1-19-17-22(18-20(2)42-19)13-14-23-9-7-12-25-26(23)32(41)39(24-10-5-4-6-11-24)29(36-25)21(3)35-31(40)27-28(33)37-38-16-8-15-34-30(27)38/h4-12,15-16,19-22H,17-18H2,1-3H3,(H2,33,37)(H,35,40).

What are the key properties of 2-amino-N-[1-[5-[2-(2,6-dimethyloxan-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[1-[5-[2-(2,6-dimethyloxan-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 561.65 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[5-[2-(2,6-dimethyloxan-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118003651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).