tert-butyl 6-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate

C29H31N7O3 — CID 146177048

About tert-butyl 6-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate

tert-butyl 6-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 146177048) has the molecular formula C29H31N7O3 and a molecular weight of 525.61 g/mol. Its IUPAC name is tert-butyl 6-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate
• PubChem CID: 146177048
• Molecular Formula: C29H31N7O3
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.25
• IUPAC Name: tert-butyl 6-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2(CC2)CC1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
• InChI: InChI=1S/C29H31N7O3/c1-28(2,3)39-27(38)36-17-29(11-12-29)16-20(36)25-34-22(23-24(30)32-14-15-35(23)25)18-7-9-19(10-8-18)26(37)33-21-6-4-5-13-31-21/h4-10,13-15,20H,11-12,16-17H2,1-3H3,(H2,30,32)(H,31,33,37)
• InChIKey: MORZVTKKHWYRIR-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 127.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate?

The IUPAC name of tert-butyl 6-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate (CID 146177048) is tert-butyl 6-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate.

What is the SMILES notation for tert-butyl 6-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate?

The canonical SMILES for tert-butyl 6-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate is CC(C)(C)OC(=O)N1CC2(CC2)CC1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.

What is the InChIKey of tert-butyl 6-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate?

The InChIKey is MORZVTKKHWYRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O3/c1-28(2,3)39-27(38)36-17-29(11-12-29)16-20(36)25-34-22(23-24(30)32-14-15-35(23)25)18-7-9-19(10-8-18)26(37)33-21-6-4-5-13-31-21/h4-10,13-15,20H,11-12,16-17H2,1-3H3,(H2,30,32)(H,31,33,37).

What are the key properties of tert-butyl 6-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate?

tert-butyl 6-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 525.61 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 146177048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).