4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-methoxy-2-pyridinyl)benzamide

C38H41N7O6 — CID 71227078

About 4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-methoxy-2-pyridinyl)benzamide

4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-methoxy-2-pyridinyl)benzamide (PubChem CID 71227078) has the molecular formula C38H41N7O6 and a molecular weight of 691.79 g/mol. Its IUPAC name is 4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-methoxy-2-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-methoxy-2-pyridinyl)benzamide
• PubChem CID: 71227078
• Molecular Formula: C38H41N7O6
• Molecular Weight: 691.79 g/mol
• Exact Mass: 691.31
• IUPAC Name: 4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-methoxy-2-pyridinyl)benzamide
• SMILES: COc1ccc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN(C(=O)C5(C)COC5)C4)n4ccnc(NCc5ccc(OC)cc5OC)c34)cc2)nc1
• InChI: InChI=1S/C38H41N7O6/c1-38(22-51-23-38)37(47)44-16-5-6-27(21-44)35-43-32(24-7-9-25(10-8-24)36(46)42-31-14-13-29(49-3)20-40-31)33-34(39-15-17-45(33)35)41-19-26-11-12-28(48-2)18-30(26)50-4/h7-15,17-18,20,27H,5-6,16,19,21-23H2,1-4H3,(H,39,41)(H,40,42,46)/t27-/m1/s1
• InChIKey: JTLSFLYNDKLXJB-HHHXNRCGSA-N
• XLogP: 5.42
• TPSA: 141.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	691.79
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-methoxy-2-pyridinyl)benzamide (CID 71227078) is 4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-methoxy-2-pyridinyl)benzamide.

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

The canonical SMILES for 4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-methoxy-2-pyridinyl)benzamide is COc1ccc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN(C(=O)C5(C)COC5)C4)n4ccnc(NCc5ccc(OC)cc5OC)c34)cc2)nc1.

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

The InChIKey is JTLSFLYNDKLXJB-HHHXNRCGSA-N. The full InChI is InChI=1S/C38H41N7O6/c1-38(22-51-23-38)37(47)44-16-5-6-27(21-44)35-43-32(24-7-9-25(10-8-24)36(46)42-31-14-13-29(49-3)20-40-31)33-34(39-15-17-45(33)35)41-19-26-11-12-28(48-2)18-30(26)50-4/h7-15,17-18,20,27H,5-6,16,19,21-23H2,1-4H3,(H,39,41)(H,40,42,46)/t27-/m1/s1.

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

4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-methoxy-2-pyridinyl)benzamide has a molecular weight of 691.79 g/mol, XLogP of 5.42, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-methoxy-2-pyridinyl)benzamide is sourced from PubChem (CID 71227078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).