3-[4-(benzylamino)phenyl]-N-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide

C30H29N7O — CID 58628881

About 3-[4-(benzylamino)phenyl]-N-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide

3-[4-(benzylamino)phenyl]-N-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 58628881) has the molecular formula C30H29N7O and a molecular weight of 503.61 g/mol. Its IUPAC name is 3-[4-(benzylamino)phenyl]-N-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 3-[4-(benzylamino)phenyl]-N-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
• PubChem CID: 58628881
• Molecular Formula: C30H29N7O
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.24
• IUPAC Name: 3-[4-(benzylamino)phenyl]-N-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
• SMILES: O=C(Nc1ccc(N2CCNCC2)cc1)c1ccn2ncc(-c3ccc(NCc4ccccc4)cc3)c2n1
• InChI: InChI=1S/C30H29N7O/c38-30(34-25-10-12-26(13-11-25)36-18-15-31-16-19-36)28-14-17-37-29(35-28)27(21-33-37)23-6-8-24(9-7-23)32-20-22-4-2-1-3-5-22/h1-14,17,21,31-32H,15-16,18-20H2,(H,34,38)
• InChIKey: OYVPMLRDRVQUMO-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 86.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzylamino)phenyl]-N-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?

The IUPAC name of 3-[4-(benzylamino)phenyl]-N-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 58628881) is 3-[4-(benzylamino)phenyl]-N-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide.

What is the SMILES notation for 3-[4-(benzylamino)phenyl]-N-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?

The canonical SMILES for 3-[4-(benzylamino)phenyl]-N-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide is O=C(Nc1ccc(N2CCNCC2)cc1)c1ccn2ncc(-c3ccc(NCc4ccccc4)cc3)c2n1.

What is the InChIKey of 3-[4-(benzylamino)phenyl]-N-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?

The InChIKey is OYVPMLRDRVQUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O/c38-30(34-25-10-12-26(13-11-25)36-18-15-31-16-19-36)28-14-17-37-29(35-28)27(21-33-37)23-6-8-24(9-7-23)32-20-22-4-2-1-3-5-22/h1-14,17,21,31-32H,15-16,18-20H2,(H,34,38).

What are the key properties of 3-[4-(benzylamino)phenyl]-N-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?

3-[4-(benzylamino)phenyl]-N-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 503.61 g/mol, XLogP of 4.67, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(benzylamino)phenyl]-N-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 58628881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).