3-[3-(2,5-dihydropyrrol-1-ylmethyl)cyclobutyl]-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine

C28H29N5O — CID 67417957

About 3-[3-(2,5-dihydropyrrol-1-ylmethyl)cyclobutyl]-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine

3-[3-(2,5-dihydropyrrol-1-ylmethyl)cyclobutyl]-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine (PubChem CID 67417957) has the molecular formula C28H29N5O and a molecular weight of 451.57 g/mol. Its IUPAC name is 3-[3-(2,5-dihydropyrrol-1-ylmethyl)cyclobutyl]-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine.

Molecular Properties

• Compound Name: 3-[3-(2,5-dihydropyrrol-1-ylmethyl)cyclobutyl]-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine
• PubChem CID: 67417957
• Molecular Formula: C28H29N5O
• Molecular Weight: 451.57 g/mol
• Exact Mass: 451.24
• IUPAC Name: 3-[3-(2,5-dihydropyrrol-1-ylmethyl)cyclobutyl]-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine
• SMILES: Nc1nccn2c(C3CC(CN4CC=CC4)C3)nc(-c3cccc(OCc4ccccc4)c3)c12
• InChI: InChI=1S/C28H29N5O/c29-27-26-25(22-9-6-10-24(17-22)34-19-20-7-2-1-3-8-20)31-28(33(26)14-11-30-27)23-15-21(16-23)18-32-12-4-5-13-32/h1-11,14,17,21,23H,12-13,15-16,18-19H2,(H2,29,30)
• InChIKey: PNHAXTHSANJQGW-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 68.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.57
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,5-dihydropyrrol-1-ylmethyl)cyclobutyl]-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine?

The IUPAC name of 3-[3-(2,5-dihydropyrrol-1-ylmethyl)cyclobutyl]-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine (CID 67417957) is 3-[3-(2,5-dihydropyrrol-1-ylmethyl)cyclobutyl]-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine.

What is the SMILES notation for 3-[3-(2,5-dihydropyrrol-1-ylmethyl)cyclobutyl]-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine?

The canonical SMILES for 3-[3-(2,5-dihydropyrrol-1-ylmethyl)cyclobutyl]-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine is Nc1nccn2c(C3CC(CN4CC=CC4)C3)nc(-c3cccc(OCc4ccccc4)c3)c12.

What is the InChIKey of 3-[3-(2,5-dihydropyrrol-1-ylmethyl)cyclobutyl]-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine?

The InChIKey is PNHAXTHSANJQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O/c29-27-26-25(22-9-6-10-24(17-22)34-19-20-7-2-1-3-8-20)31-28(33(26)14-11-30-27)23-15-21(16-23)18-32-12-4-5-13-32/h1-11,14,17,21,23H,12-13,15-16,18-19H2,(H2,29,30).

What are the key properties of 3-[3-(2,5-dihydropyrrol-1-ylmethyl)cyclobutyl]-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine?

3-[3-(2,5-dihydropyrrol-1-ylmethyl)cyclobutyl]-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine has a molecular weight of 451.57 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2,5-dihydropyrrol-1-ylmethyl)cyclobutyl]-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine is sourced from PubChem (CID 67417957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).