2,6-difluoro-N-[3-[5-[2-[[4-methyl-6-[4-(2-methylsulfanylethyl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide

C35H38F2N8OS3 — CID 90915942

About 2,6-difluoro-N-[3-[5-[2-[[4-methyl-6-[4-(2-methylsulfanylethyl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide

2,6-difluoro-N-[3-[5-[2-[[4-methyl-6-[4-(2-methylsulfanylethyl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide (PubChem CID 90915942) has the molecular formula C35H38F2N8OS3 and a molecular weight of 720.94 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[5-[2-[[4-methyl-6-[4-(2-methylsulfanylethyl)piperazin-1-yl]-3-pyridinyl]amino]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-[[4-methyl-6-[4-(2-methylsulfanylethyl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide
• PubChem CID: 90915942
• Molecular Formula: C35H38F2N8OS3
• Molecular Weight: 720.94 g/mol
• Exact Mass: 720.23
• IUPAC Name: 2,6-difluoro-N-[3-[5-[2-[[4-methyl-6-[4-(2-methylsulfanylethyl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide
• SMILES: CSCCN1CCN(c2cc(C)c(Nc3nccc(-c4sc(C(C)C)nc4-c4cccc(NS(=O)c5c(F)cccc5F)c4)n3)cn2)CC1
• InChI: InChI=1S/C35H38F2N8OS3/c1-22(2)34-42-31(24-7-5-8-25(20-24)43-49(46)33-26(36)9-6-10-27(33)37)32(48-34)28-11-12-38-35(40-28)41-29-21-39-30(19-23(29)3)45-15-13-44(14-16-45)17-18-47-4/h5-12,19-22,43H,13-18H2,1-4H3,(H,38,40,41)
• InChIKey: FJJIYBFYMAXYTD-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 99.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.94
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-[5-[2-[[4-methyl-6-[4-(2-methylsulfanylethyl)piperazin-1-yl]-3-pyridinyl]amino]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-[[4-methyl-6-[4-(2-methylsulfanylethyl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide (CID 90915942) is 2,6-difluoro-N-[3-[5-[2-[[4-methyl-6-[4-(2-methylsulfanylethyl)piperazin-1-yl]-3-pyridinyl]amino]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-[[4-methyl-6-[4-(2-methylsulfanylethyl)piperazin-1-yl]-3-pyridinyl]amino]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-[[4-methyl-6-[4-(2-methylsulfanylethyl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide is CSCCN1CCN(c2cc(C)c(Nc3nccc(-c4sc(C(C)C)nc4-c4cccc(NS(=O)c5c(F)cccc5F)c4)n3)cn2)CC1.

What is the InChIKey of 2,6-difluoro-N-[3-[5-[2-[[4-methyl-6-[4-(2-methylsulfanylethyl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide?

The InChIKey is FJJIYBFYMAXYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F2N8OS3/c1-22(2)34-42-31(24-7-5-8-25(20-24)43-49(46)33-26(36)9-6-10-27(33)37)32(48-34)28-11-12-38-35(40-28)41-29-21-39-30(19-23(29)3)45-15-13-44(14-16-45)17-18-47-4/h5-12,19-22,43H,13-18H2,1-4H3,(H,38,40,41).

What are the key properties of 2,6-difluoro-N-[3-[5-[2-[[4-methyl-6-[4-(2-methylsulfanylethyl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide?

2,6-difluoro-N-[3-[5-[2-[[4-methyl-6-[4-(2-methylsulfanylethyl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide has a molecular weight of 720.94 g/mol, XLogP of 7.74, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-N-[3-[5-[2-[[4-methyl-6-[4-(2-methylsulfanylethyl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide is sourced from PubChem (CID 90915942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).