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

C35H36F3N7O3S2 — CID 58575860

IUPAC2,6-difluoro-N-[3-[5-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
SMILESCOc1cc(N2CCN(CCF)CC2)ccc1Nc1nccc(-c2sc(C(C)C)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2)n1
InChIInChI=1S/C35H36F3N7O3S2/c1-22(2)34-42-31(23-6-4-7-24(20-23)43-50(46,47)33-26(37)8-5-9-27(33)38)32(49-34)29-12-14-39-35(41-29)40-28-11-10-25(21-30(28)48-3)45-18-16-44(15-13-36)17-19-45/h4-12,14,20-22,43H,13,15-19H2,1-3H3,(H,39,40,41)
InChIKeyCZQUKUIRYVBUHA-UHFFFAOYSA-N
MW723.85 g/mol
LogP7.31
Rot. Bonds12

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

2,6-difluoro-N-[3-[5-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (PubChem CID 58575860) has the molecular formula C35H36F3N7O3S2 and a molecular weight of 723.85 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[5-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-[5-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
PubChem CID58575860
Molecular FormulaC35H36F3N7O3S2
Molecular Weight723.85 g/mol
Exact Mass723.23
IUPAC Name2,6-difluoro-N-[3-[5-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
SMILESCOc1cc(N2CCN(CCF)CC2)ccc1Nc1nccc(-c2sc(C(C)C)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2)n1
InChIInChI=1S/C35H36F3N7O3S2/c1-22(2)34-42-31(23-6-4-7-24(20-23)43-50(46,47)33-26(37)8-5-9-27(33)38)32(49-34)29-12-14-39-35(41-29)40-28-11-10-25(21-30(28)48-3)45-18-16-44(15-13-36)17-19-45/h4-12,14,20-22,43H,13,15-19H2,1-3H3,(H,39,40,41)
InChIKeyCZQUKUIRYVBUHA-UHFFFAOYSA-N
XLogP7.31
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.85
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2,6-difluoro-N-[3-[5-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-[5-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyanilino]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-[4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (CID 58575860) is 2,6-difluoro-N-[3-[5-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyanilino]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-[4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyanilino]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-[4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is COc1cc(N2CCN(CCF)CC2)ccc1Nc1nccc(-c2sc(C(C)C)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2)n1.
What is the InChIKey of 2,6-difluoro-N-[3-[5-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
The InChIKey is CZQUKUIRYVBUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N7O3S2/c1-22(2)34-42-31(23-6-4-7-24(20-23)43-50(46,47)33-26(37)8-5-9-27(33)38)32(49-34)29-12-14-39-35(41-29)40-28-11-10-25(21-30(28)48-3)45-18-16-44(15-13-36)17-19-45/h4-12,14,20-22,43H,13,15-19H2,1-3H3,(H,39,40,41).
What are the key properties of 2,6-difluoro-N-[3-[5-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
2,6-difluoro-N-[3-[5-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide has a molecular weight of 723.85 g/mol, XLogP of 7.31, 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-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 58575860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).