4-[8-amino-3-[(3R)-1-(4-cyanothiophene-2-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide

C32H28N8O2S — CID 71222582

About 4-[8-amino-3-[(3R)-1-(4-cyanothiophene-2-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide

4-[8-amino-3-[(3R)-1-(4-cyanothiophene-2-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide (PubChem CID 71222582) has the molecular formula C32H28N8O2S and a molecular weight of 588.70 g/mol. Its IUPAC name is 4-[8-amino-3-[(3R)-1-(4-cyanothiophene-2-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 4-[8-amino-3-[(3R)-1-(4-cyanothiophene-2-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide
• PubChem CID: 71222582
• Molecular Formula: C32H28N8O2S
• Molecular Weight: 588.70 g/mol
• Exact Mass: 588.21
• IUPAC Name: 4-[8-amino-3-[(3R)-1-(4-cyanothiophene-2-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide
• SMILES: N#Cc1csc(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C6CC6)ccn5)cc4)c4c(N)nccn34)C2)c1
• InChI: InChI=1S/C32H28N8O2S/c33-16-19-14-25(43-18-19)32(42)39-12-1-2-24(17-39)30-38-27(28-29(34)36-11-13-40(28)30)21-5-7-22(8-6-21)31(41)37-26-15-23(9-10-35-26)20-3-4-20/h5-11,13-15,18,20,24H,1-4,12,17H2,(H2,34,36)(H,35,37,41)/t24-/m1/s1
• InChIKey: XGKKXGADCCMWBJ-XMMPIXPASA-N
• XLogP: 5.46
• TPSA: 142.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.70
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(3R)-1-(4-cyanothiophene-2-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide?

The IUPAC name of 4-[8-amino-3-[(3R)-1-(4-cyanothiophene-2-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide (CID 71222582) is 4-[8-amino-3-[(3R)-1-(4-cyanothiophene-2-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide.

What is the SMILES notation for 4-[8-amino-3-[(3R)-1-(4-cyanothiophene-2-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide?

The canonical SMILES for 4-[8-amino-3-[(3R)-1-(4-cyanothiophene-2-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide is N#Cc1csc(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C6CC6)ccn5)cc4)c4c(N)nccn34)C2)c1.

What is the InChIKey of 4-[8-amino-3-[(3R)-1-(4-cyanothiophene-2-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide?

The InChIKey is XGKKXGADCCMWBJ-XMMPIXPASA-N. The full InChI is InChI=1S/C32H28N8O2S/c33-16-19-14-25(43-18-19)32(42)39-12-1-2-24(17-39)30-38-27(28-29(34)36-11-13-40(28)30)21-5-7-22(8-6-21)31(41)37-26-15-23(9-10-35-26)20-3-4-20/h5-11,13-15,18,20,24H,1-4,12,17H2,(H2,34,36)(H,35,37,41)/t24-/m1/s1.

What are the key properties of 4-[8-amino-3-[(3R)-1-(4-cyanothiophene-2-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide?

4-[8-amino-3-[(3R)-1-(4-cyanothiophene-2-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide has a molecular weight of 588.70 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-3-[(3R)-1-(4-cyanothiophene-2-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide is sourced from PubChem (CID 71222582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).