2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide

C35H36F3N7O4S3 — CID 46926667

IUPAC2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
SMILESCC(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(N4CCN(CCS(C)(=O)=O)CC4)c(F)c3)n2)s1
InChIInChI=1S/C35H36F3N7O4S3/c1-22(2)34-42-31(23-6-4-7-25(20-23)43-52(48,49)33-26(36)8-5-9-27(33)37)32(50-34)29-12-13-39-35(41-29)40-24-10-11-30(28(38)21-24)45-16-14-44(15-17-45)18-19-51(3,46)47/h4-13,20-22,43H,14-19H2,1-3H3,(H,39,40,41)
InChIKeyOQNUCMTYMANMGW-UHFFFAOYSA-N
MW771.91 g/mol
LogP6.52
Rot. Bonds12

About 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide

2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (PubChem CID 46926667) has the molecular formula C35H36F3N7O4S3 and a molecular weight of 771.91 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
PubChem CID46926667
Molecular FormulaC35H36F3N7O4S3
Molecular Weight771.91 g/mol
Exact Mass771.19
IUPAC Name2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
SMILESCC(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(N4CCN(CCS(C)(=O)=O)CC4)c(F)c3)n2)s1
InChIInChI=1S/C35H36F3N7O4S3/c1-22(2)34-42-31(23-6-4-7-25(20-23)43-52(48,49)33-26(36)8-5-9-27(33)37)32(50-34)29-12-13-39-35(41-29)40-24-10-11-30(28(38)21-24)45-16-14-44(15-17-45)18-19-51(3,46)47/h4-13,20-22,43H,14-19H2,1-3H3,(H,39,40,41)
InChIKeyOQNUCMTYMANMGW-UHFFFAOYSA-N
XLogP6.52
TPSA137.49 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.91
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
The IUPAC name of 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (CID 46926667) is 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is CC(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(N4CCN(CCS(C)(=O)=O)CC4)c(F)c3)n2)s1.
What is the InChIKey of 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
The InChIKey is OQNUCMTYMANMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N7O4S3/c1-22(2)34-42-31(23-6-4-7-25(20-23)43-52(48,49)33-26(36)8-5-9-27(33)37)32(50-34)29-12-13-39-35(41-29)40-24-10-11-30(28(38)21-24)45-16-14-44(15-17-45)18-19-51(3,46)47/h4-13,20-22,43H,14-19H2,1-3H3,(H,39,40,41).
What are the key properties of 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide has a molecular weight of 771.91 g/mol, XLogP of 6.52, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 46926667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).