2-amino-N-[(1S)-1-[7-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-phenylbenzimidazol-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C29H25N9O — CID 121259029

About 2-amino-N-[(1S)-1-[7-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-phenylbenzimidazol-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[(1S)-1-[7-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-phenylbenzimidazol-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 121259029) has the molecular formula C29H25N9O and a molecular weight of 515.58 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[7-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-phenylbenzimidazol-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1S)-1-[7-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-phenylbenzimidazol-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 121259029
• Molecular Formula: C29H25N9O
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.22
• IUPAC Name: 2-amino-N-[(1S)-1-[7-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-phenylbenzimidazol-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1c(C#Cc2cccc3nc([C@H](C)NC(=O)c4c(N)nn5cccnc45)n(-c4ccccc4)c23)cnn1C
• InChI: InChI=1S/C29H25N9O/c1-18(33-29(39)24-26(30)35-37-16-8-15-31-28(24)37)27-34-23-12-7-9-20(13-14-21-17-32-36(3)19(21)2)25(23)38(27)22-10-5-4-6-11-22/h4-12,15-18H,1-3H3,(H2,30,35)(H,33,39)/t18-/m0/s1
• InChIKey: GNOLMIIRKPXZGJ-SFHVURJKSA-N
• XLogP: 3.58
• TPSA: 120.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	3.58
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-[(1S)-1-[7-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-phenylbenzimidazol-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1S)-1-[7-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-phenylbenzimidazol-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 121259029) is 2-amino-N-[(1S)-1-[7-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-phenylbenzimidazol-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[(1S)-1-[7-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-phenylbenzimidazol-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(1S)-1-[7-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-phenylbenzimidazol-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1c(C#Cc2cccc3nc([C@H](C)NC(=O)c4c(N)nn5cccnc45)n(-c4ccccc4)c23)cnn1C.

What is the InChIKey of 2-amino-N-[(1S)-1-[7-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-phenylbenzimidazol-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is GNOLMIIRKPXZGJ-SFHVURJKSA-N. The full InChI is InChI=1S/C29H25N9O/c1-18(33-29(39)24-26(30)35-37-16-8-15-31-28(24)37)27-34-23-12-7-9-20(13-14-21-17-32-36(3)19(21)2)25(23)38(27)22-10-5-4-6-11-22/h4-12,15-18H,1-3H3,(H2,30,35)(H,33,39)/t18-/m0/s1.

What are the key properties of 2-amino-N-[(1S)-1-[7-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-phenylbenzimidazol-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[(1S)-1-[7-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-phenylbenzimidazol-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 515.58 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1S)-1-[7-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-phenylbenzimidazol-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 121259029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).