4-[8-amino-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-N-[3-(dimethylamino)propyl]cyclohexane-1-carboxamide

C31H38N6O2 — CID 67417649

About 4-[8-amino-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-N-[3-(dimethylamino)propyl]cyclohexane-1-carboxamide

4-[8-amino-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-N-[3-(dimethylamino)propyl]cyclohexane-1-carboxamide (PubChem CID 67417649) has the molecular formula C31H38N6O2 and a molecular weight of 526.69 g/mol. Its IUPAC name is 4-[8-amino-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-N-[3-(dimethylamino)propyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[8-amino-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-N-[3-(dimethylamino)propyl]cyclohexane-1-carboxamide
• PubChem CID: 67417649
• Molecular Formula: C31H38N6O2
• Molecular Weight: 526.69 g/mol
• Exact Mass: 526.31
• IUPAC Name: 4-[8-amino-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-N-[3-(dimethylamino)propyl]cyclohexane-1-carboxamide
• SMILES: CN(C)CCCNC(=O)C1CCC(c2nc(-c3cccc(OCc4ccccc4)c3)c3c(N)nccn23)CC1
• InChI: InChI=1S/C31H38N6O2/c1-36(2)18-7-16-34-31(38)24-14-12-23(13-15-24)30-35-27(28-29(32)33-17-19-37(28)30)25-10-6-11-26(20-25)39-21-22-8-4-3-5-9-22/h3-6,8-11,17,19-20,23-24H,7,12-16,18,21H2,1-2H3,(H2,32,33)(H,34,38)
• InChIKey: ROJGIGZEJVQJIJ-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 97.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.69
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-N-[3-(dimethylamino)propyl]cyclohexane-1-carboxamide?

The IUPAC name of 4-[8-amino-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-N-[3-(dimethylamino)propyl]cyclohexane-1-carboxamide (CID 67417649) is 4-[8-amino-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-N-[3-(dimethylamino)propyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-[8-amino-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-N-[3-(dimethylamino)propyl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-[8-amino-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-N-[3-(dimethylamino)propyl]cyclohexane-1-carboxamide is CN(C)CCCNC(=O)C1CCC(c2nc(-c3cccc(OCc4ccccc4)c3)c3c(N)nccn23)CC1.

What is the InChIKey of 4-[8-amino-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-N-[3-(dimethylamino)propyl]cyclohexane-1-carboxamide?

The InChIKey is ROJGIGZEJVQJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O2/c1-36(2)18-7-16-34-31(38)24-14-12-23(13-15-24)30-35-27(28-29(32)33-17-19-37(28)30)25-10-6-11-26(20-25)39-21-22-8-4-3-5-9-22/h3-6,8-11,17,19-20,23-24H,7,12-16,18,21H2,1-2H3,(H2,32,33)(H,34,38).

What are the key properties of 4-[8-amino-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-N-[3-(dimethylamino)propyl]cyclohexane-1-carboxamide?

4-[8-amino-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-N-[3-(dimethylamino)propyl]cyclohexane-1-carboxamide has a molecular weight of 526.69 g/mol, XLogP of 4.90, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-N-[3-(dimethylamino)propyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 67417649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).