2,6-difluoro-N-[3-[5-[2-[5-fluoro-2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide

C36H37F3N6O2S2 — CID 91030215

About 2,6-difluoro-N-[3-[5-[2-[5-fluoro-2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide

2,6-difluoro-N-[3-[5-[2-[5-fluoro-2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide (PubChem CID 91030215) has the molecular formula C36H37F3N6O2S2 and a molecular weight of 706.86 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[5-[2-[5-fluoro-2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide.

Molecular Properties

• Compound Name: 2,6-difluoro-N-[3-[5-[2-[5-fluoro-2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide
• PubChem CID: 91030215
• Molecular Formula: C36H37F3N6O2S2
• Molecular Weight: 706.86 g/mol
• Exact Mass: 706.24
• IUPAC Name: 2,6-difluoro-N-[3-[5-[2-[5-fluoro-2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide
• SMILES: COc1cc(CCN2CCCCC2)c(F)cc1Nc1nccc(-c2sc(C(C)C)nc2-c2cccc(NS(=O)c3c(F)cccc3F)c2)n1
• InChI: InChI=1S/C36H37F3N6O2S2/c1-22(2)35-43-32(24-9-7-10-25(19-24)44-49(46)34-26(37)11-8-12-27(34)38)33(48-35)29-13-15-40-36(41-29)42-30-21-28(39)23(20-31(30)47-3)14-18-45-16-5-4-6-17-45/h7-13,15,19-22,44H,4-6,14,16-18H2,1-3H3,(H,40,41,42)
• InChIKey: DHTIVEZGYKHODS-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.86
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-[5-[2-[5-fluoro-2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide?

The IUPAC name of 2,6-difluoro-N-[3-[5-[2-[5-fluoro-2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide (CID 91030215) is 2,6-difluoro-N-[3-[5-[2-[5-fluoro-2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide.

What is the SMILES notation for 2,6-difluoro-N-[3-[5-[2-[5-fluoro-2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide?

The canonical SMILES for 2,6-difluoro-N-[3-[5-[2-[5-fluoro-2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide is COc1cc(CCN2CCCCC2)c(F)cc1Nc1nccc(-c2sc(C(C)C)nc2-c2cccc(NS(=O)c3c(F)cccc3F)c2)n1.

What is the InChIKey of 2,6-difluoro-N-[3-[5-[2-[5-fluoro-2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide?

The InChIKey is DHTIVEZGYKHODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F3N6O2S2/c1-22(2)35-43-32(24-9-7-10-25(19-24)44-49(46)34-26(37)11-8-12-27(34)38)33(48-35)29-13-15-40-36(41-29)42-30-21-28(39)23(20-31(30)47-3)14-18-45-16-5-4-6-17-45/h7-13,15,19-22,44H,4-6,14,16-18H2,1-3H3,(H,40,41,42).

What are the key properties of 2,6-difluoro-N-[3-[5-[2-[5-fluoro-2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide?

2,6-difluoro-N-[3-[5-[2-[5-fluoro-2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide has a molecular weight of 706.86 g/mol, XLogP of 8.72, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-N-[3-[5-[2-[5-fluoro-2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide is sourced from PubChem (CID 91030215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).