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

C34H33F3N8O3S2 — CID 58575955

IUPAC2,6-difluoro-N-[2-fluoro-5-[2-(1-methylpiperidin-4-yl)-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
SMILESCN1CCC(c2nc(-c3ccc(F)c(NS(=O)(=O)c4c(F)cccc4F)c3)c(-c3ccnc(Nc4ccc(N5CCOCC5)nc4)n3)s2)CC1
InChIInChI=1S/C34H33F3N8O3S2/c1-44-13-10-21(11-14-44)33-42-30(22-5-7-24(35)28(19-22)43-50(46,47)32-25(36)3-2-4-26(32)37)31(49-33)27-9-12-38-34(41-27)40-23-6-8-29(39-20-23)45-15-17-48-18-16-45/h2-9,12,19-21,43H,10-11,13-18H2,1H3,(H,38,40,41)
InChIKeyJIICCEBIHBBSDH-UHFFFAOYSA-N
MW722.82 g/mol
LogP6.27
Rot. Bonds9

About 2,6-difluoro-N-[2-fluoro-5-[2-(1-methylpiperidin-4-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-(1-methylpiperidin-4-yl)-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (PubChem CID 58575955) has the molecular formula C34H33F3N8O3S2 and a molecular weight of 722.82 g/mol. Its IUPAC name is 2,6-difluoro-N-[2-fluoro-5-[2-(1-methylpiperidin-4-yl)-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-difluoro-N-[2-fluoro-5-[2-(1-methylpiperidin-4-yl)-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
PubChem CID58575955
Molecular FormulaC34H33F3N8O3S2
Molecular Weight722.82 g/mol
Exact Mass722.21
IUPAC Name2,6-difluoro-N-[2-fluoro-5-[2-(1-methylpiperidin-4-yl)-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
SMILESCN1CCC(c2nc(-c3ccc(F)c(NS(=O)(=O)c4c(F)cccc4F)c3)c(-c3ccnc(Nc4ccc(N5CCOCC5)nc4)n3)s2)CC1
InChIInChI=1S/C34H33F3N8O3S2/c1-44-13-10-21(11-14-44)33-42-30(22-5-7-24(35)28(19-22)43-50(46,47)32-25(36)3-2-4-26(32)37)31(49-33)27-9-12-38-34(41-27)40-23-6-8-29(39-20-23)45-15-17-48-18-16-45/h2-9,12,19-21,43H,10-11,13-18H2,1H3,(H,38,40,41)
InChIKeyJIICCEBIHBBSDH-UHFFFAOYSA-N
XLogP6.27
TPSA125.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.82
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[2-fluoro-5-[2-(1-methylpiperidin-4-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-(1-methylpiperidin-4-yl)-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (CID 58575955) is 2,6-difluoro-N-[2-fluoro-5-[2-(1-methylpiperidin-4-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-(1-methylpiperidin-4-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-(1-methylpiperidin-4-yl)-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is CN1CCC(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-(1-methylpiperidin-4-yl)-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
The InChIKey is JIICCEBIHBBSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N8O3S2/c1-44-13-10-21(11-14-44)33-42-30(22-5-7-24(35)28(19-22)43-50(46,47)32-25(36)3-2-4-26(32)37)31(49-33)27-9-12-38-34(41-27)40-23-6-8-29(39-20-23)45-15-17-48-18-16-45/h2-9,12,19-21,43H,10-11,13-18H2,1H3,(H,38,40,41).
What are the key properties of 2,6-difluoro-N-[2-fluoro-5-[2-(1-methylpiperidin-4-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-(1-methylpiperidin-4-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 722.82 g/mol, XLogP of 6.27, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[2-fluoro-5-[2-(1-methylpiperidin-4-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 58575955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).