2,6-difluoro-N-[2-fluoro-5-[2-(4-methylpiperazin-1-yl)-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide

C33H32F3N9O3S2 — CID 58575785

About 2,6-difluoro-N-[2-fluoro-5-[2-(4-methylpiperazin-1-yl)-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide

2,6-difluoro-N-[2-fluoro-5-[2-(4-methylpiperazin-1-yl)-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (PubChem CID 58575785) has the molecular formula C33H32F3N9O3S2 and a molecular weight of 723.81 g/mol. Its IUPAC name is 2,6-difluoro-N-[2-fluoro-5-[2-(4-methylpiperazin-1-yl)-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,6-difluoro-N-[2-fluoro-5-[2-(4-methylpiperazin-1-yl)-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
• PubChem CID: 58575785
• Molecular Formula: C33H32F3N9O3S2
• Molecular Weight: 723.81 g/mol
• Exact Mass: 723.20
• IUPAC Name: 2,6-difluoro-N-[2-fluoro-5-[2-(4-methylpiperazin-1-yl)-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
• SMILES: CN1CCN(c2nc(-c3ccc(F)c(NS(=O)(=O)c4c(F)cccc4F)c3)c(-c3ccnc(Nc4ccc(N5CCOCC5)nc4)n3)s2)CC1
• InChI: InChI=1S/C33H32F3N9O3S2/c1-43-11-13-45(14-12-43)33-41-29(21-5-7-23(34)27(19-21)42-50(46,47)31-24(35)3-2-4-25(31)36)30(49-33)26-9-10-37-32(40-26)39-22-6-8-28(38-20-22)44-15-17-48-18-16-44/h2-10,19-20,42H,11-18H2,1H3,(H,37,39,40)
• InChIKey: KADZAPGRJSELQW-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 128.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	723.81
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[2-fluoro-5-[2-(4-methylpiperazin-1-yl)-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?

The IUPAC name of 2,6-difluoro-N-[2-fluoro-5-[2-(4-methylpiperazin-1-yl)-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (CID 58575785) is 2,6-difluoro-N-[2-fluoro-5-[2-(4-methylpiperazin-1-yl)-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.

What is the SMILES notation for 2,6-difluoro-N-[2-fluoro-5-[2-(4-methylpiperazin-1-yl)-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?

The canonical SMILES for 2,6-difluoro-N-[2-fluoro-5-[2-(4-methylpiperazin-1-yl)-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is CN1CCN(c2nc(-c3ccc(F)c(NS(=O)(=O)c4c(F)cccc4F)c3)c(-c3ccnc(Nc4ccc(N5CCOCC5)nc4)n3)s2)CC1.

What is the InChIKey of 2,6-difluoro-N-[2-fluoro-5-[2-(4-methylpiperazin-1-yl)-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?

The InChIKey is KADZAPGRJSELQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N9O3S2/c1-43-11-13-45(14-12-43)33-41-29(21-5-7-23(34)27(19-21)42-50(46,47)31-24(35)3-2-4-25(31)36)30(49-33)26-9-10-37-32(40-26)39-22-6-8-28(38-20-22)44-15-17-48-18-16-44/h2-10,19-20,42H,11-18H2,1H3,(H,37,39,40).

What are the key properties of 2,6-difluoro-N-[2-fluoro-5-[2-(4-methylpiperazin-1-yl)-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?

2,6-difluoro-N-[2-fluoro-5-[2-(4-methylpiperazin-1-yl)-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide has a molecular weight of 723.81 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-N-[2-fluoro-5-[2-(4-methylpiperazin-1-yl)-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 58575785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).