N-[[4-[8-amino-3-[1-[3-(but-2-ynoylamino)propyl]cyclopentyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-2-methoxybenzamide

C33H36N6O3 — CID 167063690

About N-[[4-[8-amino-3-[1-[3-(but-2-ynoylamino)propyl]cyclopentyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-2-methoxybenzamide

N-[[4-[8-amino-3-[1-[3-(but-2-ynoylamino)propyl]cyclopentyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-2-methoxybenzamide (PubChem CID 167063690) has the molecular formula C33H36N6O3 and a molecular weight of 564.69 g/mol. Its IUPAC name is N-[[4-[8-amino-3-[1-[3-(but-2-ynoylamino)propyl]cyclopentyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[[4-[8-amino-3-[1-[3-(but-2-ynoylamino)propyl]cyclopentyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-2-methoxybenzamide
• PubChem CID: 167063690
• Molecular Formula: C33H36N6O3
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.28
• IUPAC Name: N-[[4-[8-amino-3-[1-[3-(but-2-ynoylamino)propyl]cyclopentyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-2-methoxybenzamide
• SMILES: CC#CC(=O)NCCCC1(c2nc(-c3ccc(CNC(=O)c4ccccc4OC)cc3)c3c(N)nccn23)CCCC1
• InChI: InChI=1S/C33H36N6O3/c1-3-9-27(40)35-19-8-18-33(16-6-7-17-33)32-38-28(29-30(34)36-20-21-39(29)32)24-14-12-23(13-15-24)22-37-31(41)25-10-4-5-11-26(25)42-2/h4-5,10-15,20-21H,6-8,16-19,22H2,1-2H3,(H2,34,36)(H,35,40)(H,37,41)
• InChIKey: YNKDWCOUDINFOK-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 123.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[8-amino-3-[1-[3-(but-2-ynoylamino)propyl]cyclopentyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-2-methoxybenzamide?

The IUPAC name of N-[[4-[8-amino-3-[1-[3-(but-2-ynoylamino)propyl]cyclopentyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-2-methoxybenzamide (CID 167063690) is N-[[4-[8-amino-3-[1-[3-(but-2-ynoylamino)propyl]cyclopentyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-2-methoxybenzamide.

What is the SMILES notation for N-[[4-[8-amino-3-[1-[3-(but-2-ynoylamino)propyl]cyclopentyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-2-methoxybenzamide?

The canonical SMILES for N-[[4-[8-amino-3-[1-[3-(but-2-ynoylamino)propyl]cyclopentyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-2-methoxybenzamide is CC#CC(=O)NCCCC1(c2nc(-c3ccc(CNC(=O)c4ccccc4OC)cc3)c3c(N)nccn23)CCCC1.

What is the InChIKey of N-[[4-[8-amino-3-[1-[3-(but-2-ynoylamino)propyl]cyclopentyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-2-methoxybenzamide?

The InChIKey is YNKDWCOUDINFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O3/c1-3-9-27(40)35-19-8-18-33(16-6-7-17-33)32-38-28(29-30(34)36-20-21-39(29)32)24-14-12-23(13-15-24)22-37-31(41)25-10-4-5-11-26(25)42-2/h4-5,10-15,20-21H,6-8,16-19,22H2,1-2H3,(H2,34,36)(H,35,40)(H,37,41).

What are the key properties of N-[[4-[8-amino-3-[1-[3-(but-2-ynoylamino)propyl]cyclopentyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-2-methoxybenzamide?

N-[[4-[8-amino-3-[1-[3-(but-2-ynoylamino)propyl]cyclopentyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-2-methoxybenzamide has a molecular weight of 564.69 g/mol, XLogP of 4.65, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[8-amino-3-[1-[3-(but-2-ynoylamino)propyl]cyclopentyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 167063690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).