5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-[methylidene-[3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]-oxo-λ6-sulfanyl]pyridine-3-carboxamide

C35H37N7O5S — CID 91418546

About 5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-[methylidene-[3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]-oxo-λ6-sulfanyl]pyridine-3-carboxamide

5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-[methylidene-[3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]-oxo-λ6-sulfanyl]pyridine-3-carboxamide (PubChem CID 91418546) has the molecular formula C35H37N7O5S and a molecular weight of 667.79 g/mol. Its IUPAC name is 5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-[methylidene-[3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]-oxo-λ6-sulfanyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-[methylidene-[3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]-oxo-λ6-sulfanyl]pyridine-3-carboxamide
• PubChem CID: 91418546
• Molecular Formula: C35H37N7O5S
• Molecular Weight: 667.79 g/mol
• Exact Mass: 667.26
• IUPAC Name: 5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-[methylidene-[3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]-oxo-λ6-sulfanyl]pyridine-3-carboxamide
• SMILES: C=S(=O)(NC(=O)c1cncc(C#Cc2cccc(NC(=O)c3cc(C)nn3C)c2)c1)c1cccc(CC(=O)NCCN2CCOCC2)c1
• InChI: InChI=1S/C35H37N7O5S/c1-25-18-32(41(2)39-25)35(45)38-30-8-4-6-26(20-30)10-11-28-19-29(24-36-23-28)34(44)40-48(3,46)31-9-5-7-27(21-31)22-33(43)37-12-13-42-14-16-47-17-15-42/h4-9,18-21,23-24H,3,12-17,22H2,1-2H3,(H,37,43)(H,38,45)(H,40,44,46)
• InChIKey: LKSSDWNRQOJRDK-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 147.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.79
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-[methylidene-[3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]-oxo-λ6-sulfanyl]pyridine-3-carboxamide?

The IUPAC name of 5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-[methylidene-[3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]-oxo-λ6-sulfanyl]pyridine-3-carboxamide (CID 91418546) is 5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-[methylidene-[3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]-oxo-λ6-sulfanyl]pyridine-3-carboxamide.

What is the SMILES notation for 5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-[methylidene-[3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]-oxo-λ6-sulfanyl]pyridine-3-carboxamide?

The canonical SMILES for 5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-[methylidene-[3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]-oxo-λ6-sulfanyl]pyridine-3-carboxamide is C=S(=O)(NC(=O)c1cncc(C#Cc2cccc(NC(=O)c3cc(C)nn3C)c2)c1)c1cccc(CC(=O)NCCN2CCOCC2)c1.

What is the InChIKey of 5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-[methylidene-[3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]-oxo-λ6-sulfanyl]pyridine-3-carboxamide?

The InChIKey is LKSSDWNRQOJRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N7O5S/c1-25-18-32(41(2)39-25)35(45)38-30-8-4-6-26(20-30)10-11-28-19-29(24-36-23-28)34(44)40-48(3,46)31-9-5-7-27(21-31)22-33(43)37-12-13-42-14-16-47-17-15-42/h4-9,18-21,23-24H,3,12-17,22H2,1-2H3,(H,37,43)(H,38,45)(H,40,44,46).

What are the key properties of 5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-[methylidene-[3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]-oxo-λ6-sulfanyl]pyridine-3-carboxamide?

5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-[methylidene-[3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]-oxo-λ6-sulfanyl]pyridine-3-carboxamide has a molecular weight of 667.79 g/mol, XLogP of 2.19, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-[methylidene-[3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]-oxo-λ6-sulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 91418546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).