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

C37H41F2N7O5S3 — CID 46892270

IUPAC2,6-difluoro-N-[3-[5-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
SMILESCOc1cc(N2CCN(CCS(C)(=O)=O)CC2)c(C)cc1Nc1nccc(-c2sc(C(C)C)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2)n1
InChIInChI=1S/C37H41F2N7O5S3/c1-23(2)36-43-33(25-8-6-9-26(21-25)44-54(49,50)35-27(38)10-7-11-28(35)39)34(52-36)29-12-13-40-37(41-29)42-30-20-24(3)31(22-32(30)51-4)46-16-14-45(15-17-46)18-19-53(5,47)48/h6-13,20-23,44H,14-19H2,1-5H3,(H,40,41,42)
InChIKeySWFVVIGZEWEYTP-UHFFFAOYSA-N
MW797.98 g/mol
LogP6.70
Rot. Bonds13

About 2,6-difluoro-N-[3-[5-[2-[2-methoxy-5-methyl-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-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (PubChem CID 46892270) has the molecular formula C37H41F2N7O5S3 and a molecular weight of 797.98 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[5-[2-[2-methoxy-5-methyl-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-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
PubChem CID46892270
Molecular FormulaC37H41F2N7O5S3
Molecular Weight797.98 g/mol
Exact Mass797.23
IUPAC Name2,6-difluoro-N-[3-[5-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
SMILESCOc1cc(N2CCN(CCS(C)(=O)=O)CC2)c(C)cc1Nc1nccc(-c2sc(C(C)C)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2)n1
InChIInChI=1S/C37H41F2N7O5S3/c1-23(2)36-43-33(25-8-6-9-26(21-25)44-54(49,50)35-27(38)10-7-11-28(35)39)34(52-36)29-12-13-40-37(41-29)42-30-20-24(3)31(22-32(30)51-4)46-16-14-45(15-17-46)18-19-53(5,47)48/h6-13,20-23,44H,14-19H2,1-5H3,(H,40,41,42)
InChIKeySWFVVIGZEWEYTP-UHFFFAOYSA-N
XLogP6.70
TPSA146.72 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.98
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2,6-difluoro-N-[3-[5-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-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-[3-[5-[2-[2-methoxy-5-methyl-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-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (CID 46892270) is 2,6-difluoro-N-[3-[5-[2-[2-methoxy-5-methyl-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-[2-methoxy-5-methyl-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-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is COc1cc(N2CCN(CCS(C)(=O)=O)CC2)c(C)cc1Nc1nccc(-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-5-methyl-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 SWFVVIGZEWEYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41F2N7O5S3/c1-23(2)36-43-33(25-8-6-9-26(21-25)44-54(49,50)35-27(38)10-7-11-28(35)39)34(52-36)29-12-13-40-37(41-29)42-30-20-24(3)31(22-32(30)51-4)46-16-14-45(15-17-46)18-19-53(5,47)48/h6-13,20-23,44H,14-19H2,1-5H3,(H,40,41,42).
What are the key properties of 2,6-difluoro-N-[3-[5-[2-[2-methoxy-5-methyl-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-[2-methoxy-5-methyl-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 797.98 g/mol, XLogP of 6.70, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-[5-[2-[2-methoxy-5-methyl-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 46892270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).