4-[[4-[methyl-(1-methyl-2-methylsulfanylbenzimidazol-5-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide

C20H21N7O2S2 — CID 69265329

IUPAC4-[[4-[methyl-(1-methyl-2-methylsulfanylbenzimidazol-5-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCSc1nc2cc(N(C)c3ccnc(Nc4ccc(S(N)(=O)=O)cc4)n3)ccc2n1C
InChIInChI=1S/C20H21N7O2S2/c1-26(14-6-9-17-16(12-14)24-20(30-3)27(17)2)18-10-11-22-19(25-18)23-13-4-7-15(8-5-13)31(21,28)29/h4-12H,1-3H3,(H2,21,28,29)(H,22,23,25)
InChIKeyAQWYJZJPVSMTLU-UHFFFAOYSA-N
MW455.57 g/mol
LogP3.24
Rot. Bonds6

About 4-[[4-[methyl-(1-methyl-2-methylsulfanylbenzimidazol-5-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide

4-[[4-[methyl-(1-methyl-2-methylsulfanylbenzimidazol-5-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 69265329) has the molecular formula C20H21N7O2S2 and a molecular weight of 455.57 g/mol. Its IUPAC name is 4-[[4-[methyl-(1-methyl-2-methylsulfanylbenzimidazol-5-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[methyl-(1-methyl-2-methylsulfanylbenzimidazol-5-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID69265329
Molecular FormulaC20H21N7O2S2
Molecular Weight455.57 g/mol
Exact Mass455.12
IUPAC Name4-[[4-[methyl-(1-methyl-2-methylsulfanylbenzimidazol-5-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCSc1nc2cc(N(C)c3ccnc(Nc4ccc(S(N)(=O)=O)cc4)n3)ccc2n1C
InChIInChI=1S/C20H21N7O2S2/c1-26(14-6-9-17-16(12-14)24-20(30-3)27(17)2)18-10-11-22-19(25-18)23-13-4-7-15(8-5-13)31(21,28)29/h4-12H,1-3H3,(H2,21,28,29)(H,22,23,25)
InChIKeyAQWYJZJPVSMTLU-UHFFFAOYSA-N
XLogP3.24
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 10312544
3-[[4-[[2-[(4-chlorophenyl)methylamino]-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 10289915
5-N,1-dimethyl-5-N-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]-2-N-phenylbenzimidazole-2,5-diamine
CID 10312407
N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide
CID 154454088
5-[[4-[[2-[(3-fluorophenyl)methylamino]-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 10239981
4-N-(1,2-dimethylbenzimidazol-5-yl)-4-N-methyl-2-N-[4-(methylsulfinylmethyl)phenyl]pyrimidine-2,4-diamine
CID 163668866
[4-[[4-[methyl-[1-methyl-2-(1-phenylethylamino)benzimidazol-5-yl]amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide;hydrochloride
CID 10175226
2-N-[(4-fluorophenyl)methyl]-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride
CID 10289896
2-(2,5-difluorophenyl)-N-[1-methyl-5-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide
CID 59674130
2-N-(2-fluoro-4-methylphenyl)-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine
CID 69266002
5-N,1-dimethyl-2-N-[(4-methylphenyl)methyl]-5-N-[2-[4-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine
CID 10175311
1-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 10289716

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[methyl-(1-methyl-2-methylsulfanylbenzimidazol-5-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[4-[methyl-(1-methyl-2-methylsulfanylbenzimidazol-5-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 69265329) is 4-[[4-[methyl-(1-methyl-2-methylsulfanylbenzimidazol-5-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[4-[methyl-(1-methyl-2-methylsulfanylbenzimidazol-5-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[4-[methyl-(1-methyl-2-methylsulfanylbenzimidazol-5-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide is CSc1nc2cc(N(C)c3ccnc(Nc4ccc(S(N)(=O)=O)cc4)n3)ccc2n1C.
What is the InChIKey of 4-[[4-[methyl-(1-methyl-2-methylsulfanylbenzimidazol-5-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is AQWYJZJPVSMTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2S2/c1-26(14-6-9-17-16(12-14)24-20(30-3)27(17)2)18-10-11-22-19(25-18)23-13-4-7-15(8-5-13)31(21,28)29/h4-12H,1-3H3,(H2,21,28,29)(H,22,23,25).
What are the key properties of 4-[[4-[methyl-(1-methyl-2-methylsulfanylbenzimidazol-5-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[4-[methyl-(1-methyl-2-methylsulfanylbenzimidazol-5-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 455.57 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[methyl-(1-methyl-2-methylsulfanylbenzimidazol-5-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 69265329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).