4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-(2-fluoropropan-2-yl)-1,3-thiazol-5-yl]-N-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine

C35H33F5N6O2S2 — CID 58575813

About 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-(2-fluoropropan-2-yl)-1,3-thiazol-5-yl]-N-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine

4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-(2-fluoropropan-2-yl)-1,3-thiazol-5-yl]-N-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine (PubChem CID 58575813) has the molecular formula C35H33F5N6O2S2 and a molecular weight of 728.81 g/mol. Its IUPAC name is 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-(2-fluoropropan-2-yl)-1,3-thiazol-5-yl]-N-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-(2-fluoropropan-2-yl)-1,3-thiazol-5-yl]-N-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine
• PubChem CID: 58575813
• Molecular Formula: C35H33F5N6O2S2
• Molecular Weight: 728.81 g/mol
• Exact Mass: 728.20
• IUPAC Name: 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-(2-fluoropropan-2-yl)-1,3-thiazol-5-yl]-N-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine
• SMILES: CC(C)(F)c1nc(-c2cccc(CS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(N4CCN(CCF)CC4)c(F)c3)n2)s1
• InChI: InChI=1S/C35H33F5N6O2S2/c1-35(2,40)33-44-30(23-6-3-5-22(19-23)21-50(47,48)32-25(37)7-4-8-26(32)38)31(49-33)28-11-13-41-34(43-28)42-24-9-10-29(27(39)20-24)46-17-15-45(14-12-36)16-18-46/h3-11,13,19-20H,12,14-18,21H2,1-2H3,(H,41,42,43)
• InChIKey: NQBFRILSTITHTL-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 91.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.81
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-(2-fluoropropan-2-yl)-1,3-thiazol-5-yl]-N-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine?

The IUPAC name of 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-(2-fluoropropan-2-yl)-1,3-thiazol-5-yl]-N-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine (CID 58575813) is 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-(2-fluoropropan-2-yl)-1,3-thiazol-5-yl]-N-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine.

What is the SMILES notation for 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-(2-fluoropropan-2-yl)-1,3-thiazol-5-yl]-N-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine?

The canonical SMILES for 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-(2-fluoropropan-2-yl)-1,3-thiazol-5-yl]-N-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine is CC(C)(F)c1nc(-c2cccc(CS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(N4CCN(CCF)CC4)c(F)c3)n2)s1.

What is the InChIKey of 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-(2-fluoropropan-2-yl)-1,3-thiazol-5-yl]-N-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine?

The InChIKey is NQBFRILSTITHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F5N6O2S2/c1-35(2,40)33-44-30(23-6-3-5-22(19-23)21-50(47,48)32-25(37)7-4-8-26(32)38)31(49-33)28-11-13-41-34(43-28)42-24-9-10-29(27(39)20-24)46-17-15-45(14-12-36)16-18-46/h3-11,13,19-20H,12,14-18,21H2,1-2H3,(H,41,42,43).

What are the key properties of 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-(2-fluoropropan-2-yl)-1,3-thiazol-5-yl]-N-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine?

4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-(2-fluoropropan-2-yl)-1,3-thiazol-5-yl]-N-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine has a molecular weight of 728.81 g/mol, XLogP of 7.70, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-(2-fluoropropan-2-yl)-1,3-thiazol-5-yl]-N-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 58575813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).