N-[5-[5-[2-[(5,6-dimethyl-3-pyridinyl)amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-dimethylbenzenesulfonamide

C29H27FN6O2S2 — CID 58575948

About N-[5-[5-[2-[(5,6-dimethyl-3-pyridinyl)amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-dimethylbenzenesulfonamide

N-[5-[5-[2-[(5,6-dimethyl-3-pyridinyl)amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-dimethylbenzenesulfonamide (PubChem CID 58575948) has the molecular formula C29H27FN6O2S2 and a molecular weight of 574.71 g/mol. Its IUPAC name is N-[5-[5-[2-[(5,6-dimethyl-3-pyridinyl)amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[5-[5-[2-[(5,6-dimethyl-3-pyridinyl)amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-dimethylbenzenesulfonamide
• PubChem CID: 58575948
• Molecular Formula: C29H27FN6O2S2
• Molecular Weight: 574.71 g/mol
• Exact Mass: 574.16
• IUPAC Name: N-[5-[5-[2-[(5,6-dimethyl-3-pyridinyl)amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-dimethylbenzenesulfonamide
• SMILES: Cc1nc(-c2ccc(F)c(NS(=O)(=O)c3c(C)cccc3C)c2)c(-c2ccnc(Nc3cnc(C)c(C)c3)n2)s1
• InChI: InChI=1S/C29H27FN6O2S2/c1-16-7-6-8-17(2)28(16)40(37,38)36-25-14-21(9-10-23(25)30)26-27(39-20(5)33-26)24-11-12-31-29(35-24)34-22-13-18(3)19(4)32-15-22/h6-15,36H,1-5H3,(H,31,34,35)
• InChIKey: LZUREIHLVRGXJG-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 109.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.71
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[5-[5-[2-[(5,6-dimethyl-3-pyridinyl)amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-dimethylbenzenesulfonamide (CID 58575948) is N-[5-[5-[2-[(5,6-dimethyl-3-pyridinyl)amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-dimethylbenzenesulfonamide.

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

The canonical SMILES for N-[5-[5-[2-[(5,6-dimethyl-3-pyridinyl)amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-dimethylbenzenesulfonamide is Cc1nc(-c2ccc(F)c(NS(=O)(=O)c3c(C)cccc3C)c2)c(-c2ccnc(Nc3cnc(C)c(C)c3)n2)s1.

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

The InChIKey is LZUREIHLVRGXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O2S2/c1-16-7-6-8-17(2)28(16)40(37,38)36-25-14-21(9-10-23(25)30)26-27(39-20(5)33-26)24-11-12-31-29(35-24)34-22-13-18(3)19(4)32-15-22/h6-15,36H,1-5H3,(H,31,34,35).

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

N-[5-[5-[2-[(5,6-dimethyl-3-pyridinyl)amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-dimethylbenzenesulfonamide has a molecular weight of 574.71 g/mol, XLogP of 6.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-[2-[(5,6-dimethyl-3-pyridinyl)amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 58575948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).