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

C29H22N8O2S — CID 118003498

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

2-amino-N-[(1S)-1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118003498) has the molecular formula C29H22N8O2S and a molecular weight of 546.62 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1S)-1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118003498
• Molecular Formula: C29H22N8O2S
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.16
• IUPAC Name: 2-amino-N-[(1S)-1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1nc(C#Cc2cccc3nc([C@H](C)NC(=O)c4c(N)nn5cccnc45)n(-c4ccccc4)c(=O)c23)cs1
• InChI: InChI=1S/C29H22N8O2S/c1-17(32-28(38)24-25(30)35-36-15-7-14-31-27(24)36)26-34-22-11-6-8-19(12-13-20-16-40-18(2)33-20)23(22)29(39)37(26)21-9-4-3-5-10-21/h3-11,14-17H,1-2H3,(H2,30,35)(H,32,38)/t17-/m0/s1
• InChIKey: XBNFKBZXOXEWEK-KRWDZBQOSA-N
• XLogP: 3.67
• TPSA: 133.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1S)-1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118003498) is 2-amino-N-[(1S)-1-[5-[2-(2-methyl-1,3-thiazol-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-[(1S)-1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(1S)-1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nc(C#Cc2cccc3nc([C@H](C)NC(=O)c4c(N)nn5cccnc45)n(-c4ccccc4)c(=O)c23)cs1.

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

The InChIKey is XBNFKBZXOXEWEK-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H22N8O2S/c1-17(32-28(38)24-25(30)35-36-15-7-14-31-27(24)36)26-34-22-11-6-8-19(12-13-20-16-40-18(2)33-20)23(22)29(39)37(26)21-9-4-3-5-10-21/h3-11,14-17H,1-2H3,(H2,30,35)(H,32,38)/t17-/m0/s1.

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

2-amino-N-[(1S)-1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 546.62 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1S)-1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118003498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).