6-amino-N-(cyclohexa-1,5-dien-1-yl-methyl-oxo-λ6-sulfanylidene)-5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide

C27H26N6O3S — CID 89276216

About 6-amino-N-(cyclohexa-1,5-dien-1-yl-methyl-oxo-λ6-sulfanylidene)-5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide

6-amino-N-(cyclohexa-1,5-dien-1-yl-methyl-oxo-λ6-sulfanylidene)-5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide (PubChem CID 89276216) has the molecular formula C27H26N6O3S and a molecular weight of 514.61 g/mol. Its IUPAC name is 6-amino-N-(cyclohexa-1,5-dien-1-yl-methyl-oxo-λ6-sulfanylidene)-5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-amino-N-(cyclohexa-1,5-dien-1-yl-methyl-oxo-λ6-sulfanylidene)-5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide
• PubChem CID: 89276216
• Molecular Formula: C27H26N6O3S
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.18
• IUPAC Name: 6-amino-N-(cyclohexa-1,5-dien-1-yl-methyl-oxo-λ6-sulfanylidene)-5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide
• SMILES: Cc1cc(C(=O)Nc2cccc(C#Cc3cc(C(=O)N=S(C)(=O)C4=CCCC=C4)cnc3N)c2)n(C)n1
• InChI: InChI=1S/C27H26N6O3S/c1-18-14-24(33(2)31-18)27(35)30-22-9-7-8-19(15-22)12-13-20-16-21(17-29-25(20)28)26(34)32-37(3,36)23-10-5-4-6-11-23/h5,7-11,14-17H,4,6H2,1-3H3,(H2,28,29)(H,30,35)
• InChIKey: SQJBDXMTTQKFAS-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 132.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-(cyclohexa-1,5-dien-1-yl-methyl-oxo-λ6-sulfanylidene)-5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide?

The IUPAC name of 6-amino-N-(cyclohexa-1,5-dien-1-yl-methyl-oxo-λ6-sulfanylidene)-5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide (CID 89276216) is 6-amino-N-(cyclohexa-1,5-dien-1-yl-methyl-oxo-λ6-sulfanylidene)-5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-amino-N-(cyclohexa-1,5-dien-1-yl-methyl-oxo-λ6-sulfanylidene)-5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide?

The canonical SMILES for 6-amino-N-(cyclohexa-1,5-dien-1-yl-methyl-oxo-λ6-sulfanylidene)-5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide is Cc1cc(C(=O)Nc2cccc(C#Cc3cc(C(=O)N=S(C)(=O)C4=CCCC=C4)cnc3N)c2)n(C)n1.

What is the InChIKey of 6-amino-N-(cyclohexa-1,5-dien-1-yl-methyl-oxo-λ6-sulfanylidene)-5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide?

The InChIKey is SQJBDXMTTQKFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3S/c1-18-14-24(33(2)31-18)27(35)30-22-9-7-8-19(15-22)12-13-20-16-21(17-29-25(20)28)26(34)32-37(3,36)23-10-5-4-6-11-23/h5,7-11,14-17H,4,6H2,1-3H3,(H2,28,29)(H,30,35).

What are the key properties of 6-amino-N-(cyclohexa-1,5-dien-1-yl-methyl-oxo-λ6-sulfanylidene)-5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide?

6-amino-N-(cyclohexa-1,5-dien-1-yl-methyl-oxo-λ6-sulfanylidene)-5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide has a molecular weight of 514.61 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-N-(cyclohexa-1,5-dien-1-yl-methyl-oxo-λ6-sulfanylidene)-5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 89276216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).