ethane;N-[2-fluoro-5-[2-methyl-5-[2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-dimethylbenzenesulfonamide

C30H31FN6O2S2 — CID 157382075

About ethane;N-[2-fluoro-5-[2-methyl-5-[2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-dimethylbenzenesulfonamide

ethane;N-[2-fluoro-5-[2-methyl-5-[2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-dimethylbenzenesulfonamide (PubChem CID 157382075) has the molecular formula C30H31FN6O2S2 and a molecular weight of 590.75 g/mol. Its IUPAC name is ethane;N-[2-fluoro-5-[2-methyl-5-[2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: ethane;N-[2-fluoro-5-[2-methyl-5-[2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-dimethylbenzenesulfonamide
• PubChem CID: 157382075
• Molecular Formula: C30H31FN6O2S2
• Molecular Weight: 590.75 g/mol
• Exact Mass: 590.19
• IUPAC Name: ethane;N-[2-fluoro-5-[2-methyl-5-[2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-dimethylbenzenesulfonamide
• SMILES: CC.Cc1ccc(Nc2nccc(-c3sc(C)nc3-c3ccc(F)c(NS(=O)(=O)c4c(C)cccc4C)c3)n2)cn1
• InChI: InChI=1S/C28H25FN6O2S2.C2H6/c1-16-6-5-7-17(2)27(16)39(36,37)35-24-14-20(9-11-22(24)29)25-26(38-19(4)32-25)23-12-13-30-28(34-23)33-21-10-8-18(3)31-15-21;1-2/h5-15,35H,1-4H3,(H,30,33,34);1-2H3
• InChIKey: BKZPVVAEDJHDIM-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 109.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.75
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethane;N-[2-fluoro-5-[2-methyl-5-[2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-dimethylbenzenesulfonamide?

The IUPAC name of ethane;N-[2-fluoro-5-[2-methyl-5-[2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-dimethylbenzenesulfonamide (CID 157382075) is ethane;N-[2-fluoro-5-[2-methyl-5-[2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-dimethylbenzenesulfonamide.

What is the SMILES notation for ethane;N-[2-fluoro-5-[2-methyl-5-[2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-dimethylbenzenesulfonamide?

The canonical SMILES for ethane;N-[2-fluoro-5-[2-methyl-5-[2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-dimethylbenzenesulfonamide is CC.Cc1ccc(Nc2nccc(-c3sc(C)nc3-c3ccc(F)c(NS(=O)(=O)c4c(C)cccc4C)c3)n2)cn1.

What is the InChIKey of ethane;N-[2-fluoro-5-[2-methyl-5-[2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-dimethylbenzenesulfonamide?

The InChIKey is BKZPVVAEDJHDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O2S2.C2H6/c1-16-6-5-7-17(2)27(16)39(36,37)35-24-14-20(9-11-22(24)29)25-26(38-19(4)32-25)23-12-13-30-28(34-23)33-21-10-8-18(3)31-15-21;1-2/h5-15,35H,1-4H3,(H,30,33,34);1-2H3.

What are the key properties of ethane;N-[2-fluoro-5-[2-methyl-5-[2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-dimethylbenzenesulfonamide?

ethane;N-[2-fluoro-5-[2-methyl-5-[2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-dimethylbenzenesulfonamide has a molecular weight of 590.75 g/mol, XLogP of 7.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N-[2-fluoro-5-[2-methyl-5-[2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 157382075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).