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

C41H48F2N8O5S3 — CID 46927668

IUPAC2,6-difluoro-N-[3-[5-[2-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
SMILESCOc1cc(N2CCC(N3CCN(CCS(C)(=O)=O)CC3)CC2)ccc1Nc1nccc(-c2sc(C(C)C)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2)n1
InChIInChI=1S/C41H48F2N8O5S3/c1-27(2)40-47-37(28-7-5-8-29(25-28)48-59(54,55)39-32(42)9-6-10-33(39)43)38(57-40)35-13-16-44-41(46-35)45-34-12-11-31(26-36(34)56-3)50-17-14-30(15-18-50)51-21-19-49(20-22-51)23-24-58(4,52)53/h5-13,16,25-27,30,48H,14-15,17-24H2,1-4H3,(H,44,45,46)
InChIKeyOFRYYMNJHGNDBS-UHFFFAOYSA-N
MW867.08 g/mol
LogP6.85
Rot. Bonds14

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

2,6-difluoro-N-[3-[5-[2-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (PubChem CID 46927668) has the molecular formula C41H48F2N8O5S3 and a molecular weight of 867.08 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[5-[2-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-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-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
PubChem CID46927668
Molecular FormulaC41H48F2N8O5S3
Molecular Weight867.08 g/mol
Exact Mass866.29
IUPAC Name2,6-difluoro-N-[3-[5-[2-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
SMILESCOc1cc(N2CCC(N3CCN(CCS(C)(=O)=O)CC3)CC2)ccc1Nc1nccc(-c2sc(C(C)C)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2)n1
InChIInChI=1S/C41H48F2N8O5S3/c1-27(2)40-47-37(28-7-5-8-29(25-28)48-59(54,55)39-32(42)9-6-10-33(39)43)38(57-40)35-13-16-44-41(46-35)45-34-12-11-31(26-36(34)56-3)50-17-14-30(15-18-50)51-21-19-49(20-22-51)23-24-58(4,52)53/h5-13,16,25-27,30,48H,14-15,17-24H2,1-4H3,(H,44,45,46)
InChIKeyOFRYYMNJHGNDBS-UHFFFAOYSA-N
XLogP6.85
TPSA149.96 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.08
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 2,6-difluoro-N-[3-[5-[2-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]anilino]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-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-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-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (CID 46927668) is 2,6-difluoro-N-[3-[5-[2-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-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-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-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-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is COc1cc(N2CCC(N3CCN(CCS(C)(=O)=O)CC3)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-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
The InChIKey is OFRYYMNJHGNDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48F2N8O5S3/c1-27(2)40-47-37(28-7-5-8-29(25-28)48-59(54,55)39-32(42)9-6-10-33(39)43)38(57-40)35-13-16-44-41(46-35)45-34-12-11-31(26-36(34)56-3)50-17-14-30(15-18-50)51-21-19-49(20-22-51)23-24-58(4,52)53/h5-13,16,25-27,30,48H,14-15,17-24H2,1-4H3,(H,44,45,46).
What are the key properties of 2,6-difluoro-N-[3-[5-[2-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
2,6-difluoro-N-[3-[5-[2-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide has a molecular weight of 867.08 g/mol, XLogP of 6.85, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-[5-[2-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 46927668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).