2,3-dichloro-N-[2,4-difluoro-3-[[2-[3-[3-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]indol-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]benzenesulfonamide

C34H28Cl2F2N8O4S2 — CID 174243506

IUPAC2,3-dichloro-N-[2,4-difluoro-3-[[2-[3-[3-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]indol-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]benzenesulfonamide
SMILESO=C(c1cn(-c2nc3c(Nc4c(F)ccc(NS(=O)(=O)c5cccc(Cl)c5Cl)c4F)ncnc3s2)c2ccccc12)N1C2CCC1CN(CCO)C2
InChIInChI=1S/C34H28Cl2F2N8O4S2/c35-22-5-3-7-26(27(22)36)52(49,50)43-24-11-10-23(37)29(28(24)38)41-31-30-32(40-17-39-31)51-34(42-30)45-16-21(20-4-1-2-6-25(20)45)33(48)46-18-8-9-19(46)15-44(14-18)12-13-47/h1-7,10-11,16-19,43,47H,8-9,12-15H2,(H,39,40,41)
InChIKeyUKUCZRNYZYNMEG-UHFFFAOYSA-N
MW785.69 g/mol
LogP6.44
Rot. Bonds9

About 2,3-dichloro-N-[2,4-difluoro-3-[[2-[3-[3-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]indol-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]benzenesulfonamide

2,3-dichloro-N-[2,4-difluoro-3-[[2-[3-[3-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]indol-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]benzenesulfonamide (PubChem CID 174243506) has the molecular formula C34H28Cl2F2N8O4S2 and a molecular weight of 785.69 g/mol. Its IUPAC name is 2,3-dichloro-N-[2,4-difluoro-3-[[2-[3-[3-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]indol-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3-dichloro-N-[2,4-difluoro-3-[[2-[3-[3-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]indol-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]benzenesulfonamide
PubChem CID174243506
Molecular FormulaC34H28Cl2F2N8O4S2
Molecular Weight785.69 g/mol
Exact Mass784.10
IUPAC Name2,3-dichloro-N-[2,4-difluoro-3-[[2-[3-[3-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]indol-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]benzenesulfonamide
SMILESO=C(c1cn(-c2nc3c(Nc4c(F)ccc(NS(=O)(=O)c5cccc(Cl)c5Cl)c4F)ncnc3s2)c2ccccc12)N1C2CCC1CN(CCO)C2
InChIInChI=1S/C34H28Cl2F2N8O4S2/c35-22-5-3-7-26(27(22)36)52(49,50)43-24-11-10-23(37)29(28(24)38)41-31-30-32(40-17-39-31)51-34(42-30)45-16-21(20-4-1-2-6-25(20)45)33(48)46-18-8-9-19(46)15-44(14-18)12-13-47/h1-7,10-11,16-19,43,47H,8-9,12-15H2,(H,39,40,41)
InChIKeyUKUCZRNYZYNMEG-UHFFFAOYSA-N
XLogP6.44
TPSA145.58 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.69
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2,3-dichloro-N-[2,4-difluoro-3-[[2-[3-[3-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]indol-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]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

Related Compounds

N-[3-[[6-[3-(2-aminoacetyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide
CID 166081449
4-amino-1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]indole-3-carboxylic acid
CID 166081393
N-[3-[[6-(benzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-3-chloro-2-methylbenzenesulfonamide
CID 172879102
N-[3-[[6-(benzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chloro-6-methylbenzenesulfonamide
CID 172879108
3-chloro-N-[2,4-difluoro-3-[[6-(4-phenylmethoxybenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-2-methylbenzenesulfonamide
CID 166081461
N-[2,4-difluoro-3-[[6-[6-(2-hydroxyethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide
CID 171459586
2,3-dichloro-N-[2,4-difluoro-3-[[6-[4-(4-propan-2-ylpiperazin-1-yl)benzotriazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 166081797
N-[3-[[6-(2-amino-1,3-thiazol-4-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide
CID 166081246
N-[3-[[6-[4-[bis(3-hydroxypropyl)amino]benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-3-fluoro-2-methylbenzenesulfonamide
CID 171459624
2,3-dichloro-N-(2,3,4-trifluorophenyl)benzenesulfonamide
CID 2093570
2-[1-[4-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfonylamino]anilino]pyrido[3,2-d]pyrimidin-6-yl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]acetamide
CID 166081847
2-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide
CID 57343764

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[2,4-difluoro-3-[[2-[3-[3-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]indol-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]benzenesulfonamide?
The IUPAC name of 2,3-dichloro-N-[2,4-difluoro-3-[[2-[3-[3-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]indol-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]benzenesulfonamide (CID 174243506) is 2,3-dichloro-N-[2,4-difluoro-3-[[2-[3-[3-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]indol-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,3-dichloro-N-[2,4-difluoro-3-[[2-[3-[3-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]indol-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for 2,3-dichloro-N-[2,4-difluoro-3-[[2-[3-[3-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]indol-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]benzenesulfonamide is O=C(c1cn(-c2nc3c(Nc4c(F)ccc(NS(=O)(=O)c5cccc(Cl)c5Cl)c4F)ncnc3s2)c2ccccc12)N1C2CCC1CN(CCO)C2.
What is the InChIKey of 2,3-dichloro-N-[2,4-difluoro-3-[[2-[3-[3-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]indol-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]benzenesulfonamide?
The InChIKey is UKUCZRNYZYNMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28Cl2F2N8O4S2/c35-22-5-3-7-26(27(22)36)52(49,50)43-24-11-10-23(37)29(28(24)38)41-31-30-32(40-17-39-31)51-34(42-30)45-16-21(20-4-1-2-6-25(20)45)33(48)46-18-8-9-19(46)15-44(14-18)12-13-47/h1-7,10-11,16-19,43,47H,8-9,12-15H2,(H,39,40,41).
What are the key properties of 2,3-dichloro-N-[2,4-difluoro-3-[[2-[3-[3-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]indol-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]benzenesulfonamide?
2,3-dichloro-N-[2,4-difluoro-3-[[2-[3-[3-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]indol-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 785.69 g/mol, XLogP of 6.44, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[2,4-difluoro-3-[[2-[3-[3-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]indol-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 174243506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).