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

C29H29N7O2 — CID 146177281

About 4-[8-amino-3-[(2S,5R)-1,6,6-trimethyl-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,5R)-1,6,6-trimethyl-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 146177281) has the molecular formula C29H29N7O2 and a molecular weight of 507.60 g/mol. Its IUPAC name is 4-[8-amino-3-[(2S,5R)-1,6,6-trimethyl-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,5R)-1,6,6-trimethyl-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: 146177281
• Molecular Formula: C29H29N7O2
• Molecular Weight: 507.60 g/mol
• Exact Mass: 507.24
• IUPAC Name: 4-[8-amino-3-[(2S,5R)-1,6,6-trimethyl-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)N1C[C@@H]2C(C)(C)C2(C)[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
• InChI: InChI=1S/C29H29N7O2/c1-5-21(37)36-16-19-28(2,3)29(19,4)24(36)26-34-22(23-25(30)32-14-15-35(23)26)17-9-11-18(12-10-17)27(38)33-20-8-6-7-13-31-20/h5-15,19,24H,1,16H2,2-4H3,(H2,30,32)(H,31,33,38)/t19-,24-,29?/m1/s1
• InChIKey: NPLGYOGHUHQMEA-FRUHDXNPSA-N
• XLogP: 4.36
• TPSA: 118.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.60
LogP ≤ 5	4.36
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,5R)-1,6,6-trimethyl-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,5R)-1,6,6-trimethyl-3-prop-2-enoyl-3-azabicyclo[3.1.0]hexan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (CID 146177281) is 4-[8-amino-3-[(2S,5R)-1,6,6-trimethyl-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,5R)-1,6,6-trimethyl-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,5R)-1,6,6-trimethyl-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)N1C[C@@H]2C(C)(C)C2(C)[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.

What is the InChIKey of 4-[8-amino-3-[(2S,5R)-1,6,6-trimethyl-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 NPLGYOGHUHQMEA-FRUHDXNPSA-N. The full InChI is InChI=1S/C29H29N7O2/c1-5-21(37)36-16-19-28(2,3)29(19,4)24(36)26-34-22(23-25(30)32-14-15-35(23)26)17-9-11-18(12-10-17)27(38)33-20-8-6-7-13-31-20/h5-15,19,24H,1,16H2,2-4H3,(H2,30,32)(H,31,33,38)/t19-,24-,29?/m1/s1.

What are the key properties of 4-[8-amino-3-[(2S,5R)-1,6,6-trimethyl-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,5R)-1,6,6-trimethyl-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 507.60 g/mol, XLogP of 4.36, 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,5R)-1,6,6-trimethyl-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 146177281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).