1-[(3R)-2-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6-dimethylpiperidin-1-yl]but-2-yn-1-one

C30H30N6O2 — CID 158981431

About 1-[(3R)-2-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6-dimethylpiperidin-1-yl]but-2-yn-1-one

1-[(3R)-2-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6-dimethylpiperidin-1-yl]but-2-yn-1-one (PubChem CID 158981431) has the molecular formula C30H30N6O2 and a molecular weight of 506.61 g/mol. Its IUPAC name is 1-[(3R)-2-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6-dimethylpiperidin-1-yl]but-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-2-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6-dimethylpiperidin-1-yl]but-2-yn-1-one
• PubChem CID: 158981431
• Molecular Formula: C30H30N6O2
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.24
• IUPAC Name: 1-[(3R)-2-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6-dimethylpiperidin-1-yl]but-2-yn-1-one
• SMILES: CC#CC(=O)N1C(C)CC[C@@H](C)C1c1nc(-c2ccc(C(=O)Cc3ccccn3)cc2)c2c(N)nccn12
• InChI: InChI=1S/C30H30N6O2/c1-4-7-25(38)36-20(3)10-9-19(2)27(36)30-34-26(28-29(31)33-16-17-35(28)30)22-13-11-21(12-14-22)24(37)18-23-8-5-6-15-32-23/h5-6,8,11-17,19-20,27H,9-10,18H2,1-3H3,(H2,31,33)/t19-,20?,27?/m1/s1
• InChIKey: PBFRMWVHNMMRPP-UQZYDQHUSA-N
• XLogP: 4.51
• TPSA: 106.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-2-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6-dimethylpiperidin-1-yl]but-2-yn-1-one?

The IUPAC name of 1-[(3R)-2-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6-dimethylpiperidin-1-yl]but-2-yn-1-one (CID 158981431) is 1-[(3R)-2-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6-dimethylpiperidin-1-yl]but-2-yn-1-one.

What is the SMILES notation for 1-[(3R)-2-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6-dimethylpiperidin-1-yl]but-2-yn-1-one?

The canonical SMILES for 1-[(3R)-2-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6-dimethylpiperidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1C(C)CC[C@@H](C)C1c1nc(-c2ccc(C(=O)Cc3ccccn3)cc2)c2c(N)nccn12.

What is the InChIKey of 1-[(3R)-2-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6-dimethylpiperidin-1-yl]but-2-yn-1-one?

The InChIKey is PBFRMWVHNMMRPP-UQZYDQHUSA-N. The full InChI is InChI=1S/C30H30N6O2/c1-4-7-25(38)36-20(3)10-9-19(2)27(36)30-34-26(28-29(31)33-16-17-35(28)30)22-13-11-21(12-14-22)24(37)18-23-8-5-6-15-32-23/h5-6,8,11-17,19-20,27H,9-10,18H2,1-3H3,(H2,31,33)/t19-,20?,27?/m1/s1.

What are the key properties of 1-[(3R)-2-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6-dimethylpiperidin-1-yl]but-2-yn-1-one?

1-[(3R)-2-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6-dimethylpiperidin-1-yl]but-2-yn-1-one has a molecular weight of 506.61 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-2-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6-dimethylpiperidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 158981431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).