2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide

C27H30N6O3S2 — CID 25034848

About 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide

2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide (PubChem CID 25034848) has the molecular formula C27H30N6O3S2 and a molecular weight of 550.71 g/mol. Its IUPAC name is 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide.

Molecular Properties

• Compound Name: 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
• PubChem CID: 25034848
• Molecular Formula: C27H30N6O3S2
• Molecular Weight: 550.71 g/mol
• Exact Mass: 550.18
• IUPAC Name: 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
• SMILES: CCC(Sc1nc2c(cc1C#N)CCCCC2)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1
• InChI: InChI=1S/C27H30N6O3S2/c1-4-24(37-26-20(16-28)15-19-8-6-5-7-9-23(19)32-26)25(34)31-21-10-12-22(13-11-21)38(35,36)33-27-29-17(2)14-18(3)30-27/h10-15,24H,4-9H2,1-3H3,(H,31,34)(H,29,30,33)
• InChIKey: MQTQQJBFDBKRPP-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 137.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.71
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide?

The IUPAC name of 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide (CID 25034848) is 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide.

What is the SMILES notation for 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide?

The canonical SMILES for 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide is CCC(Sc1nc2c(cc1C#N)CCCCC2)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1.

What is the InChIKey of 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide?

The InChIKey is MQTQQJBFDBKRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3S2/c1-4-24(37-26-20(16-28)15-19-8-6-5-7-9-23(19)32-26)25(34)31-21-10-12-22(13-11-21)38(35,36)33-27-29-17(2)14-18(3)30-27/h10-15,24H,4-9H2,1-3H3,(H,31,34)(H,29,30,33).

What are the key properties of 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide?

2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide has a molecular weight of 550.71 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide is sourced from PubChem (CID 25034848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).