N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(3-hydroxy-5-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide

C31H31ClN6O5S — CID 176517346

About N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(3-hydroxy-5-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide

N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(3-hydroxy-5-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide (PubChem CID 176517346) has the molecular formula C31H31ClN6O5S and a molecular weight of 635.15 g/mol. Its IUPAC name is N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(3-hydroxy-5-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(3-hydroxy-5-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide
• PubChem CID: 176517346
• Molecular Formula: C31H31ClN6O5S
• Molecular Weight: 635.15 g/mol
• Exact Mass: 634.18
• IUPAC Name: N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(3-hydroxy-5-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide
• SMILES: COc1cc(O)cc(C2=CN(C)C(=C=O)C(C(=O)Nc3cccc(Sc4cnc(N5CCC(C)(N)CC5)cn4)c3Cl)=C2O)c1
• InChI: InChI=1S/C31H31ClN6O5S/c1-31(33)7-9-38(10-8-31)25-14-35-26(15-34-25)44-24-6-4-5-22(28(24)32)36-30(42)27-23(17-39)37(2)16-21(29(27)41)18-11-19(40)13-20(12-18)43-3/h4-6,11-16,40-41H,7-10,33H2,1-3H3,(H,36,42)
• InChIKey: BKOULDDHKHHWCV-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 154.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.15
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(3-hydroxy-5-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide?

The IUPAC name of N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(3-hydroxy-5-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide (CID 176517346) is N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(3-hydroxy-5-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide.

What is the SMILES notation for N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(3-hydroxy-5-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide?

The canonical SMILES for N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(3-hydroxy-5-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide is COc1cc(O)cc(C2=CN(C)C(=C=O)C(C(=O)Nc3cccc(Sc4cnc(N5CCC(C)(N)CC5)cn4)c3Cl)=C2O)c1.

What is the InChIKey of N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(3-hydroxy-5-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide?

The InChIKey is BKOULDDHKHHWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN6O5S/c1-31(33)7-9-38(10-8-31)25-14-35-26(15-34-25)44-24-6-4-5-22(28(24)32)36-30(42)27-23(17-39)37(2)16-21(29(27)41)18-11-19(40)13-20(12-18)43-3/h4-6,11-16,40-41H,7-10,33H2,1-3H3,(H,36,42).

What are the key properties of N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(3-hydroxy-5-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide?

N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(3-hydroxy-5-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide has a molecular weight of 635.15 g/mol, XLogP of 4.77, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(3-hydroxy-5-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide is sourced from PubChem (CID 176517346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).