4-[8-amino-3-[(2S)-6,6-dimethyl-3-prop-2-enoyl-3-azabicyclo[3.1.0]hexan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

C28H27N7O2 — CID 146177282

About 4-[8-amino-3-[(2S)-6,6-dimethyl-3-prop-2-enoyl-3-azabicyclo[3.1.0]hexan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

4-[8-amino-3-[(2S)-6,6-dimethyl-3-prop-2-enoyl-3-azabicyclo[3.1.0]hexan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (PubChem CID 146177282) has the molecular formula C28H27N7O2 and a molecular weight of 493.57 g/mol. Its IUPAC name is 4-[8-amino-3-[(2S)-6,6-dimethyl-3-prop-2-enoyl-3-azabicyclo[3.1.0]hexan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-[8-amino-3-[(2S)-6,6-dimethyl-3-prop-2-enoyl-3-azabicyclo[3.1.0]hexan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
• PubChem CID: 146177282
• Molecular Formula: C28H27N7O2
• Molecular Weight: 493.57 g/mol
• Exact Mass: 493.22
• IUPAC Name: 4-[8-amino-3-[(2S)-6,6-dimethyl-3-prop-2-enoyl-3-azabicyclo[3.1.0]hexan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
• SMILES: C=CC(=O)N1CC2C([C@H]1c1nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)nccn13)C2(C)C
• InChI: InChI=1S/C28H27N7O2/c1-4-20(36)35-15-18-21(28(18,2)3)23(35)26-33-22(24-25(29)31-13-14-34(24)26)16-8-10-17(11-9-16)27(37)32-19-7-5-6-12-30-19/h4-14,18,21,23H,1,15H2,2-3H3,(H2,29,31)(H,30,32,37)/t18?,21?,23-/m0/s1
• InChIKey: ACFNQTFXAUAMSS-HCPAQRILSA-N
• XLogP: 3.97
• TPSA: 118.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.57
LogP ≤ 5	3.97
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)-6,6-dimethyl-3-prop-2-enoyl-3-azabicyclo[3.1.0]hexan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

The IUPAC name of 4-[8-amino-3-[(2S)-6,6-dimethyl-3-prop-2-enoyl-3-azabicyclo[3.1.0]hexan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (CID 146177282) is 4-[8-amino-3-[(2S)-6,6-dimethyl-3-prop-2-enoyl-3-azabicyclo[3.1.0]hexan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

What is the SMILES notation for 4-[8-amino-3-[(2S)-6,6-dimethyl-3-prop-2-enoyl-3-azabicyclo[3.1.0]hexan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

The canonical SMILES for 4-[8-amino-3-[(2S)-6,6-dimethyl-3-prop-2-enoyl-3-azabicyclo[3.1.0]hexan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is C=CC(=O)N1CC2C([C@H]1c1nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)nccn13)C2(C)C.

What is the InChIKey of 4-[8-amino-3-[(2S)-6,6-dimethyl-3-prop-2-enoyl-3-azabicyclo[3.1.0]hexan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

The InChIKey is ACFNQTFXAUAMSS-HCPAQRILSA-N. The full InChI is InChI=1S/C28H27N7O2/c1-4-20(36)35-15-18-21(28(18,2)3)23(35)26-33-22(24-25(29)31-13-14-34(24)26)16-8-10-17(11-9-16)27(37)32-19-7-5-6-12-30-19/h4-14,18,21,23H,1,15H2,2-3H3,(H2,29,31)(H,30,32,37)/t18?,21?,23-/m0/s1.

What are the key properties of 4-[8-amino-3-[(2S)-6,6-dimethyl-3-prop-2-enoyl-3-azabicyclo[3.1.0]hexan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

4-[8-amino-3-[(2S)-6,6-dimethyl-3-prop-2-enoyl-3-azabicyclo[3.1.0]hexan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 493.57 g/mol, XLogP of 3.97, 5 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)-6,6-dimethyl-3-prop-2-enoyl-3-azabicyclo[3.1.0]hexan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 146177282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).