4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzamide

C28H31N7O3S — CID 89389084

About 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzamide

4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzamide (PubChem CID 89389084) has the molecular formula C28H31N7O3S and a molecular weight of 545.67 g/mol. Its IUPAC name is 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzamide
• PubChem CID: 89389084
• Molecular Formula: C28H31N7O3S
• Molecular Weight: 545.67 g/mol
• Exact Mass: 545.22
• IUPAC Name: 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzamide
• SMILES: Cc1nc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN(C(=O)C5(C)COC5)C4)n4ccnc(N)c34)cc2)sc1C
• InChI: InChI=1S/C28H31N7O3S/c1-16-17(2)39-27(31-16)33-25(36)19-8-6-18(7-9-19)21-22-23(29)30-10-12-35(22)24(32-21)20-5-4-11-34(13-20)26(37)28(3)14-38-15-28/h6-10,12,20H,4-5,11,13-15H2,1-3H3,(H2,29,30)(H,31,33,36)/t20-/m1/s1
• InChIKey: YEHSJJSIAHKMNC-HXUWFJFHSA-N
• XLogP: 4.05
• TPSA: 127.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.67
LogP ≤ 5	4.05
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-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzamide?

The IUPAC name of 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzamide (CID 89389084) is 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzamide.

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

The canonical SMILES for 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzamide is Cc1nc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN(C(=O)C5(C)COC5)C4)n4ccnc(N)c34)cc2)sc1C.

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

The InChIKey is YEHSJJSIAHKMNC-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H31N7O3S/c1-16-17(2)39-27(31-16)33-25(36)19-8-6-18(7-9-19)21-22-23(29)30-10-12-35(22)24(32-21)20-5-4-11-34(13-20)26(37)28(3)14-38-15-28/h6-10,12,20H,4-5,11,13-15H2,1-3H3,(H2,29,30)(H,31,33,36)/t20-/m1/s1.

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

4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 545.67 g/mol, XLogP of 4.05, 5 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-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 89389084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).