N-[3-[[6-(2-amino-1,3-thiazol-4-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide

C22H14ClF2N7O2S2 — CID 166081246

IUPACN-[3-[[6-(2-amino-1,3-thiazol-4-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide
SMILESNc1nc(-c2ccc3ncnc(Nc4c(F)ccc(NS(=O)(=O)c5ccccc5Cl)c4F)c3n2)cs1
InChIInChI=1S/C22H14ClF2N7O2S2/c23-11-3-1-2-4-17(11)36(33,34)32-14-6-5-12(24)19(18(14)25)31-21-20-15(27-10-28-21)8-7-13(29-20)16-9-35-22(26)30-16/h1-10,32H,(H2,26,30)(H,27,28,31)
InChIKeyUGIYNWWERTUUFM-UHFFFAOYSA-N
MW545.98 g/mol
LogP5.21
Rot. Bonds6

About N-[3-[[6-(2-amino-1,3-thiazol-4-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide

N-[3-[[6-(2-amino-1,3-thiazol-4-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide (PubChem CID 166081246) has the molecular formula C22H14ClF2N7O2S2 and a molecular weight of 545.98 g/mol. Its IUPAC name is N-[3-[[6-(2-amino-1,3-thiazol-4-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[6-(2-amino-1,3-thiazol-4-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide
PubChem CID166081246
Molecular FormulaC22H14ClF2N7O2S2
Molecular Weight545.98 g/mol
Exact Mass545.03
IUPAC NameN-[3-[[6-(2-amino-1,3-thiazol-4-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide
SMILESNc1nc(-c2ccc3ncnc(Nc4c(F)ccc(NS(=O)(=O)c5ccccc5Cl)c4F)c3n2)cs1
InChIInChI=1S/C22H14ClF2N7O2S2/c23-11-3-1-2-4-17(11)36(33,34)32-14-6-5-12(24)19(18(14)25)31-21-20-15(27-10-28-21)8-7-13(29-20)16-9-35-22(26)30-16/h1-10,32H,(H2,26,30)(H,27,28,31)
InChIKeyUGIYNWWERTUUFM-UHFFFAOYSA-N
XLogP5.21
TPSA135.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.98
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[3-[[6-(2-amino-1,3-thiazol-4-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide with MolForge

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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
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-[3-[[6-(benzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chloro-6-methylbenzenesulfonamide
CID 172879108
N-[3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,4-difluorophenyl]-3-fluoro-4-methoxy-2-methylbenzenesulfonamide
CID 166081396
N-[3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,4-difluorophenyl]-4-methoxy-2-methylbenzenesulfonamide
CID 166081752
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
2-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide
CID 57343764
N-[2,4-difluoro-3-[[6-[4-(2-isocyanoethyl)imidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide
CID 171459523
N-[2,4-difluoro-3-[[6-(4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-2-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide
CID 166081668
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-(2-amino-1,3-thiazol-4-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide?
The IUPAC name of 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) is N-[3-[[6-(2-amino-1,3-thiazol-4-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for N-[3-[[6-(2-amino-1,3-thiazol-4-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide?
The canonical SMILES for N-[3-[[6-(2-amino-1,3-thiazol-4-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide is Nc1nc(-c2ccc3ncnc(Nc4c(F)ccc(NS(=O)(=O)c5ccccc5Cl)c4F)c3n2)cs1.
What is the InChIKey of N-[3-[[6-(2-amino-1,3-thiazol-4-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide?
The InChIKey is UGIYNWWERTUUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF2N7O2S2/c23-11-3-1-2-4-17(11)36(33,34)32-14-6-5-12(24)19(18(14)25)31-21-20-15(27-10-28-21)8-7-13(29-20)16-9-35-22(26)30-16/h1-10,32H,(H2,26,30)(H,27,28,31).
What are the key properties of N-[3-[[6-(2-amino-1,3-thiazol-4-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide?
N-[3-[[6-(2-amino-1,3-thiazol-4-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide has a molecular weight of 545.98 g/mol, XLogP of 5.21, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-(2-amino-1,3-thiazol-4-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 166081246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).