7-amino-N-[1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylbenzimidazol-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide

C28H23N9O — CID 121259263

About 7-amino-N-[1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylbenzimidazol-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide

7-amino-N-[1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylbenzimidazol-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide (PubChem CID 121259263) has the molecular formula C28H23N9O and a molecular weight of 501.55 g/mol. Its IUPAC name is 7-amino-N-[1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylbenzimidazol-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide.

Molecular Properties

• Compound Name: 7-amino-N-[1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylbenzimidazol-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide
• PubChem CID: 121259263
• Molecular Formula: C28H23N9O
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.20
• IUPAC Name: 7-amino-N-[1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylbenzimidazol-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide
• SMILES: CC(NC(=O)c1c(N)ncn2ccnc12)c1nc2cccc(C#Cc3cnn(C)c3)c2n1-c1ccccc1
• InChI: InChI=1S/C28H23N9O/c1-18(33-28(38)23-25(29)31-17-36-14-13-30-27(23)36)26-34-22-10-6-7-20(12-11-19-15-32-35(2)16-19)24(22)37(26)21-8-4-3-5-9-21/h3-10,13-18H,29H2,1-2H3,(H,33,38)
• InChIKey: GOPNUHCJKMIBRS-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 120.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	3.27
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 7-amino-N-[1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylbenzimidazol-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide?

The IUPAC name of 7-amino-N-[1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylbenzimidazol-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide (CID 121259263) is 7-amino-N-[1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylbenzimidazol-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide.

What is the SMILES notation for 7-amino-N-[1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylbenzimidazol-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide?

The canonical SMILES for 7-amino-N-[1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylbenzimidazol-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide is CC(NC(=O)c1c(N)ncn2ccnc12)c1nc2cccc(C#Cc3cnn(C)c3)c2n1-c1ccccc1.

What is the InChIKey of 7-amino-N-[1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylbenzimidazol-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide?

The InChIKey is GOPNUHCJKMIBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N9O/c1-18(33-28(38)23-25(29)31-17-36-14-13-30-27(23)36)26-34-22-10-6-7-20(12-11-19-15-32-35(2)16-19)24(22)37(26)21-8-4-3-5-9-21/h3-10,13-18H,29H2,1-2H3,(H,33,38).

What are the key properties of 7-amino-N-[1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylbenzimidazol-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide?

7-amino-N-[1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylbenzimidazol-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide has a molecular weight of 501.55 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-N-[1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylbenzimidazol-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide is sourced from PubChem (CID 121259263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).