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

C28H26N8O2 — CID 118033320

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

2-amino-N-[(1R)-1-[5-(3-amino-3-methylbut-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118033320) has the molecular formula C28H26N8O2 and a molecular weight of 506.57 g/mol. Its IUPAC name is 2-amino-N-[(1R)-1-[5-(3-amino-3-methylbut-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1R)-1-[5-(3-amino-3-methylbut-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118033320
• Molecular Formula: C28H26N8O2
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.22
• IUPAC Name: 2-amino-N-[(1R)-1-[5-(3-amino-3-methylbut-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C[C@@H](NC(=O)c1c(N)nn2cccnc12)c1nc2cccc(C#CC(C)(C)N)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C28H26N8O2/c1-17(32-26(37)22-23(29)34-35-16-8-15-31-25(22)35)24-33-20-12-7-9-18(13-14-28(2,3)30)21(20)27(38)36(24)19-10-5-4-6-11-19/h4-12,15-17H,30H2,1-3H3,(H2,29,34)(H,32,37)/t17-/m1/s1
• InChIKey: OPIUGMNVWYOFJB-QGZVFWFLSA-N
• XLogP: 2.59
• TPSA: 146.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.57
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
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-[(1R)-1-[5-(3-amino-3-methylbut-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1R)-1-[5-(3-amino-3-methylbut-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118033320) is 2-amino-N-[(1R)-1-[5-(3-amino-3-methylbut-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for 2-amino-N-[(1R)-1-[5-(3-amino-3-methylbut-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@@H](NC(=O)c1c(N)nn2cccnc12)c1nc2cccc(C#CC(C)(C)N)c2c(=O)n1-c1ccccc1.

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

The InChIKey is OPIUGMNVWYOFJB-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H26N8O2/c1-17(32-26(37)22-23(29)34-35-16-8-15-31-25(22)35)24-33-20-12-7-9-18(13-14-28(2,3)30)21(20)27(38)36(24)19-10-5-4-6-11-19/h4-12,15-17H,30H2,1-3H3,(H2,29,34)(H,32,37)/t17-/m1/s1.

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

2-amino-N-[(1R)-1-[5-(3-amino-3-methylbut-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 506.57 g/mol, XLogP of 2.59, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1R)-1-[5-(3-amino-3-methylbut-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118033320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).