N-[3-[2-(2,6-dimethylpiperazin-1-yl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

C30H32F3N7O4S3 — CID 170243021

IUPACN-[3-[2-(2,6-dimethylpiperazin-1-yl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
SMILESCC1CNCC(C)N1c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(NC3CCS(=O)(=O)CC3)n2)s1
InChIInChI=1S/C30H32F3N7O4S3/c1-17-15-34-16-18(2)40(17)30-38-26(27(45-30)24-9-12-35-29(37-24)36-19-10-13-46(41,42)14-11-19)20-5-3-8-23(25(20)33)39-47(43,44)28-21(31)6-4-7-22(28)32/h3-9,12,17-19,34,39H,10-11,13-16H2,1-2H3,(H,35,36,37)
InChIKeyCZXCVDJHSPLFKT-UHFFFAOYSA-N
MW707.83 g/mol
LogP4.66
Rot. Bonds8

About N-[3-[2-(2,6-dimethylpiperazin-1-yl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

N-[3-[2-(2,6-dimethylpiperazin-1-yl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (PubChem CID 170243021) has the molecular formula C30H32F3N7O4S3 and a molecular weight of 707.83 g/mol. Its IUPAC name is N-[3-[2-(2,6-dimethylpiperazin-1-yl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(2,6-dimethylpiperazin-1-yl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
PubChem CID170243021
Molecular FormulaC30H32F3N7O4S3
Molecular Weight707.83 g/mol
Exact Mass707.16
IUPAC NameN-[3-[2-(2,6-dimethylpiperazin-1-yl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
SMILESCC1CNCC(C)N1c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(NC3CCS(=O)(=O)CC3)n2)s1
InChIInChI=1S/C30H32F3N7O4S3/c1-17-15-34-16-18(2)40(17)30-38-26(27(45-30)24-9-12-35-29(37-24)36-19-10-13-46(41,42)14-11-19)20-5-3-8-23(25(20)33)39-47(43,44)28-21(31)6-4-7-22(28)32/h3-9,12,17-19,34,39H,10-11,13-16H2,1-2H3,(H,35,36,37)
InChIKeyCZXCVDJHSPLFKT-UHFFFAOYSA-N
XLogP4.66
TPSA146.28 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.83
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[3-[2-(2,6-dimethylpiperazin-1-yl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide with MolForge

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Related Compounds

N-[3-[2-[(2R,6R)-4-(3,3-difluorocyclobutyl)-2,6-dimethylpiperazin-1-yl]-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 170242350
N-[3-[5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-2-[3-(1,1-dioxothietan-3-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 170242299
N-[3-[5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-2-(8-pyridin-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 170242280
N-[3-[5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-2-[3-(oxolan-3-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 170242298
N-[3-[5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 169078566
N-[3-[5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-2-[3-(trideuteriomethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 169078535
N-[3-[2-[3-(dimethylamino)-8-azabicyclo[3.2.1]octan-8-yl]-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 169078555
N-[3-[5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2-fluoro-6-(trifluoromethyl)benzenesulfonamide
CID 170242441
N-[3-[5-(2-chloropyrimidin-4-yl)-2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 169078383
N-[3-[2-(1-bicyclo[2.1.1]hexanyl)-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 169078443
N-[3-[2-(1-bicyclo[1.1.1]pentanyl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide
CID 170243142
tert-butyl 8-[4-(3-acetamido-2-fluorophenyl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 170243264

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2,6-dimethylpiperazin-1-yl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of N-[3-[2-(2,6-dimethylpiperazin-1-yl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (CID 170243021) is N-[3-[2-(2,6-dimethylpiperazin-1-yl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[2-(2,6-dimethylpiperazin-1-yl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-[2-(2,6-dimethylpiperazin-1-yl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is CC1CNCC(C)N1c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(NC3CCS(=O)(=O)CC3)n2)s1.
What is the InChIKey of N-[3-[2-(2,6-dimethylpiperazin-1-yl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The InChIKey is CZXCVDJHSPLFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N7O4S3/c1-17-15-34-16-18(2)40(17)30-38-26(27(45-30)24-9-12-35-29(37-24)36-19-10-13-46(41,42)14-11-19)20-5-3-8-23(25(20)33)39-47(43,44)28-21(31)6-4-7-22(28)32/h3-9,12,17-19,34,39H,10-11,13-16H2,1-2H3,(H,35,36,37).
What are the key properties of N-[3-[2-(2,6-dimethylpiperazin-1-yl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
N-[3-[2-(2,6-dimethylpiperazin-1-yl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide has a molecular weight of 707.83 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2,6-dimethylpiperazin-1-yl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 170243021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).