4-[4-[3-(benzenesulfonylmethyl)phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[4-fluoro-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine

C36H39FN6O4S3 — CID 58575942

About 4-[4-[3-(benzenesulfonylmethyl)phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[4-fluoro-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine

4-[4-[3-(benzenesulfonylmethyl)phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[4-fluoro-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine (PubChem CID 58575942) has the molecular formula C36H39FN6O4S3 and a molecular weight of 734.95 g/mol. Its IUPAC name is 4-[4-[3-(benzenesulfonylmethyl)phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[4-fluoro-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[4-[3-(benzenesulfonylmethyl)phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[4-fluoro-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine
• PubChem CID: 58575942
• Molecular Formula: C36H39FN6O4S3
• Molecular Weight: 734.95 g/mol
• Exact Mass: 734.22
• IUPAC Name: 4-[4-[3-(benzenesulfonylmethyl)phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[4-fluoro-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine
• SMILES: CC(C)c1nc(-c2cccc(CS(=O)(=O)c3ccccc3)c2)c(-c2ccnc(Nc3ccc(F)c(N4CCN(CCS(C)(=O)=O)CC4)c3)n2)s1
• InChI: InChI=1S/C36H39FN6O4S3/c1-25(2)35-41-33(27-9-7-8-26(22-27)24-50(46,47)29-10-5-4-6-11-29)34(48-35)31-14-15-38-36(40-31)39-28-12-13-30(37)32(23-28)43-18-16-42(17-19-43)20-21-49(3,44)45/h4-15,22-23,25H,16-21,24H2,1-3H3,(H,38,39,40)
• InChIKey: HMEKKTAGBBVGQZ-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 125.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.95
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(benzenesulfonylmethyl)phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[4-fluoro-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine?

The IUPAC name of 4-[4-[3-(benzenesulfonylmethyl)phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[4-fluoro-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine (CID 58575942) is 4-[4-[3-(benzenesulfonylmethyl)phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[4-fluoro-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine.

What is the SMILES notation for 4-[4-[3-(benzenesulfonylmethyl)phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[4-fluoro-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine?

The canonical SMILES for 4-[4-[3-(benzenesulfonylmethyl)phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[4-fluoro-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine is CC(C)c1nc(-c2cccc(CS(=O)(=O)c3ccccc3)c2)c(-c2ccnc(Nc3ccc(F)c(N4CCN(CCS(C)(=O)=O)CC4)c3)n2)s1.

What is the InChIKey of 4-[4-[3-(benzenesulfonylmethyl)phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[4-fluoro-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine?

The InChIKey is HMEKKTAGBBVGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN6O4S3/c1-25(2)35-41-33(27-9-7-8-26(22-27)24-50(46,47)29-10-5-4-6-11-29)34(48-35)31-14-15-38-36(40-31)39-28-12-13-30(37)32(23-28)43-18-16-42(17-19-43)20-21-49(3,44)45/h4-15,22-23,25H,16-21,24H2,1-3H3,(H,38,39,40).

What are the key properties of 4-[4-[3-(benzenesulfonylmethyl)phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[4-fluoro-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine?

4-[4-[3-(benzenesulfonylmethyl)phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[4-fluoro-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine has a molecular weight of 734.95 g/mol, XLogP of 6.41, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(benzenesulfonylmethyl)phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[4-fluoro-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 58575942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).