4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclohexa-1,5-dien-1-yl-2-pyridinyl)benzamide

C31H29N7O2 — CID 163392570

About 4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclohexa-1,5-dien-1-yl-2-pyridinyl)benzamide

4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclohexa-1,5-dien-1-yl-2-pyridinyl)benzamide (PubChem CID 163392570) has the molecular formula C31H29N7O2 and a molecular weight of 531.62 g/mol. Its IUPAC name is 4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclohexa-1,5-dien-1-yl-2-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclohexa-1,5-dien-1-yl-2-pyridinyl)benzamide
• PubChem CID: 163392570
• Molecular Formula: C31H29N7O2
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.24
• IUPAC Name: 4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclohexa-1,5-dien-1-yl-2-pyridinyl)benzamide
• SMILES: C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C4=CCCC=C4)ccn3)cc2)c2c(N)nccn12
• InChI: InChI=1S/C31H29N7O2/c1-2-26(39)37-17-6-9-24(37)30-36-27(28-29(32)34-16-18-38(28)30)21-10-12-22(13-11-21)31(40)35-25-19-23(14-15-33-25)20-7-4-3-5-8-20/h2,4,7-8,10-16,18-19,24H,1,3,5-6,9,17H2,(H2,32,34)(H,33,35,40)/t24-/m0/s1
• InChIKey: KMWULSWFVKRDTA-DEOSSOPVSA-N
• XLogP: 5.21
• TPSA: 118.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclohexa-1,5-dien-1-yl-2-pyridinyl)benzamide?

The IUPAC name of 4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclohexa-1,5-dien-1-yl-2-pyridinyl)benzamide (CID 163392570) is 4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclohexa-1,5-dien-1-yl-2-pyridinyl)benzamide.

What is the SMILES notation for 4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclohexa-1,5-dien-1-yl-2-pyridinyl)benzamide?

The canonical SMILES for 4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclohexa-1,5-dien-1-yl-2-pyridinyl)benzamide is C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C4=CCCC=C4)ccn3)cc2)c2c(N)nccn12.

What is the InChIKey of 4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclohexa-1,5-dien-1-yl-2-pyridinyl)benzamide?

The InChIKey is KMWULSWFVKRDTA-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H29N7O2/c1-2-26(39)37-17-6-9-24(37)30-36-27(28-29(32)34-16-18-38(28)30)21-10-12-22(13-11-21)31(40)35-25-19-23(14-15-33-25)20-7-4-3-5-8-20/h2,4,7-8,10-16,18-19,24H,1,3,5-6,9,17H2,(H2,32,34)(H,33,35,40)/t24-/m0/s1.

What are the key properties of 4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclohexa-1,5-dien-1-yl-2-pyridinyl)benzamide?

4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclohexa-1,5-dien-1-yl-2-pyridinyl)benzamide has a molecular weight of 531.62 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclohexa-1,5-dien-1-yl-2-pyridinyl)benzamide is sourced from PubChem (CID 163392570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).