2-amino-N-[(1S)-1-[5-[2-(1,3-dimethylpyrazol-4-yl)ethynyl]-3-phenyl-1-benzofuran-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C30H25N7O2 — CID 121259743

About 2-amino-N-[(1S)-1-[5-[2-(1,3-dimethylpyrazol-4-yl)ethynyl]-3-phenyl-1-benzofuran-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[(1S)-1-[5-[2-(1,3-dimethylpyrazol-4-yl)ethynyl]-3-phenyl-1-benzofuran-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 121259743) has the molecular formula C30H25N7O2 and a molecular weight of 515.58 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[5-[2-(1,3-dimethylpyrazol-4-yl)ethynyl]-3-phenyl-1-benzofuran-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1S)-1-[5-[2-(1,3-dimethylpyrazol-4-yl)ethynyl]-3-phenyl-1-benzofuran-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 121259743
• Molecular Formula: C30H25N7O2
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.21
• IUPAC Name: 2-amino-N-[(1S)-1-[5-[2-(1,3-dimethylpyrazol-4-yl)ethynyl]-3-phenyl-1-benzofuran-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1nn(C)cc1C#Cc1ccc2oc([C@H](C)NC(=O)c3c(N)nn4cccnc34)c(-c3ccccc3)c2c1
• InChI: InChI=1S/C30H25N7O2/c1-18-22(17-36(3)34-18)12-10-20-11-13-24-23(16-20)25(21-8-5-4-6-9-21)27(39-24)19(2)33-30(38)26-28(31)35-37-15-7-14-32-29(26)37/h4-9,11,13-17,19H,1-3H3,(H2,31,35)(H,33,38)/t19-/m0/s1
• InChIKey: VOHQEUVOZFJQJO-IBGZPJMESA-N
• XLogP: 4.66
• TPSA: 116.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(1,3-dimethylpyrazol-4-yl)ethynyl]-3-phenyl-1-benzofuran-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1S)-1-[5-[2-(1,3-dimethylpyrazol-4-yl)ethynyl]-3-phenyl-1-benzofuran-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 121259743) is 2-amino-N-[(1S)-1-[5-[2-(1,3-dimethylpyrazol-4-yl)ethynyl]-3-phenyl-1-benzofuran-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[(1S)-1-[5-[2-(1,3-dimethylpyrazol-4-yl)ethynyl]-3-phenyl-1-benzofuran-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(1S)-1-[5-[2-(1,3-dimethylpyrazol-4-yl)ethynyl]-3-phenyl-1-benzofuran-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn(C)cc1C#Cc1ccc2oc([C@H](C)NC(=O)c3c(N)nn4cccnc34)c(-c3ccccc3)c2c1.

What is the InChIKey of 2-amino-N-[(1S)-1-[5-[2-(1,3-dimethylpyrazol-4-yl)ethynyl]-3-phenyl-1-benzofuran-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is VOHQEUVOZFJQJO-IBGZPJMESA-N. The full InChI is InChI=1S/C30H25N7O2/c1-18-22(17-36(3)34-18)12-10-20-11-13-24-23(16-20)25(21-8-5-4-6-9-21)27(39-24)19(2)33-30(38)26-28(31)35-37-15-7-14-32-29(26)37/h4-9,11,13-17,19H,1-3H3,(H2,31,35)(H,33,38)/t19-/m0/s1.

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

2-amino-N-[(1S)-1-[5-[2-(1,3-dimethylpyrazol-4-yl)ethynyl]-3-phenyl-1-benzofuran-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 515.58 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1S)-1-[5-[2-(1,3-dimethylpyrazol-4-yl)ethynyl]-3-phenyl-1-benzofuran-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 121259743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).