4-[8-amino-3-[(2S)-7-(1-cyclobutylideneprop-2-enyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

C31H31N7O — CID 135254858

About 4-[8-amino-3-[(2S)-7-(1-cyclobutylideneprop-2-enyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

4-[8-amino-3-[(2S)-7-(1-cyclobutylideneprop-2-enyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (PubChem CID 135254858) has the molecular formula C31H31N7O and a molecular weight of 517.64 g/mol. Its IUPAC name is 4-[8-amino-3-[(2S)-7-(1-cyclobutylideneprop-2-enyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-[8-amino-3-[(2S)-7-(1-cyclobutylideneprop-2-enyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
• PubChem CID: 135254858
• Molecular Formula: C31H31N7O
• Molecular Weight: 517.64 g/mol
• Exact Mass: 517.26
• IUPAC Name: 4-[8-amino-3-[(2S)-7-(1-cyclobutylideneprop-2-enyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
• SMILES: C=CC(=C1CCC1)N1C2CCC1[C@@H](c1nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)nccn13)C2
• InChI: InChI=1S/C31H31N7O/c1-2-24(19-6-5-7-19)38-22-13-14-25(38)23(18-22)30-36-27(28-29(32)34-16-17-37(28)30)20-9-11-21(12-10-20)31(39)35-26-8-3-4-15-33-26/h2-4,8-12,15-17,22-23,25H,1,5-7,13-14,18H2,(H2,32,34)(H,33,35,39)/t22?,23-,25?/m0/s1
• InChIKey: DVZSJOYRQNTLIZ-KJXWVISYSA-N
• XLogP: 5.57
• TPSA: 101.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.64
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(2S)-7-(1-cyclobutylideneprop-2-enyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

The IUPAC name of 4-[8-amino-3-[(2S)-7-(1-cyclobutylideneprop-2-enyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (CID 135254858) is 4-[8-amino-3-[(2S)-7-(1-cyclobutylideneprop-2-enyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

What is the SMILES notation for 4-[8-amino-3-[(2S)-7-(1-cyclobutylideneprop-2-enyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

The canonical SMILES for 4-[8-amino-3-[(2S)-7-(1-cyclobutylideneprop-2-enyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is C=CC(=C1CCC1)N1C2CCC1[C@@H](c1nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)nccn13)C2.

What is the InChIKey of 4-[8-amino-3-[(2S)-7-(1-cyclobutylideneprop-2-enyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

The InChIKey is DVZSJOYRQNTLIZ-KJXWVISYSA-N. The full InChI is InChI=1S/C31H31N7O/c1-2-24(19-6-5-7-19)38-22-13-14-25(38)23(18-22)30-36-27(28-29(32)34-16-17-37(28)30)20-9-11-21(12-10-20)31(39)35-26-8-3-4-15-33-26/h2-4,8-12,15-17,22-23,25H,1,5-7,13-14,18H2,(H2,32,34)(H,33,35,39)/t22?,23-,25?/m0/s1.

What are the key properties of 4-[8-amino-3-[(2S)-7-(1-cyclobutylideneprop-2-enyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

4-[8-amino-3-[(2S)-7-(1-cyclobutylideneprop-2-enyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 517.64 g/mol, XLogP of 5.57, 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)-7-(1-cyclobutylideneprop-2-enyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 135254858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).