3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide

C29H32N8O2S — CID 10312544

IUPAC3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCN(c1ccc2c(c1)nc(Nc1ccc(C(C)(C)C)cc1)n2C)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIInChI=1S/C29H32N8O2S/c1-29(2,3)19-9-11-20(12-10-19)33-28-34-24-18-22(13-14-25(24)37(28)5)36(4)26-15-16-31-27(35-26)32-21-7-6-8-23(17-21)40(30,38)39/h6-18H,1-5H3,(H,33,34)(H2,30,38,39)(H,31,32,35)
InChIKeyGDYWDCSTSZQTFL-UHFFFAOYSA-N
MW556.70 g/mol
LogP5.56
Rot. Bonds7

About 3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide

3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 10312544) has the molecular formula C29H32N8O2S and a molecular weight of 556.70 g/mol. Its IUPAC name is 3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID10312544
Molecular FormulaC29H32N8O2S
Molecular Weight556.70 g/mol
Exact Mass556.24
IUPAC Name3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCN(c1ccc2c(c1)nc(Nc1ccc(C(C)(C)C)cc1)n2C)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIInChI=1S/C29H32N8O2S/c1-29(2,3)19-9-11-20(12-10-19)33-28-34-24-18-22(13-14-25(24)37(28)5)36(4)26-15-16-31-27(35-26)32-21-7-6-8-23(17-21)40(30,38)39/h6-18H,1-5H3,(H,33,34)(H2,30,38,39)(H,31,32,35)
InChIKeyGDYWDCSTSZQTFL-UHFFFAOYSA-N
XLogP5.56
TPSA131.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.70
LogP ≤ 55.56
H-Bond Donors ≤ 53
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]phenyl]sulfonylamino] 2,2,2-trifluoroacetate
CID 69266380
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
4-[[4-[methyl-(1-methyl-2-methylsulfanylbenzimidazol-5-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 69265329
5-[[4-[[2-[(3-fluorophenyl)methylamino]-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 10239981
5-N,1-dimethyl-2-N-[(4-methylphenyl)methyl]-5-N-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride
CID 10196710
[4-[[4-[methyl-[1-methyl-2-(1-phenylethylamino)benzimidazol-5-yl]amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide;hydrochloride
CID 10175226
N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide
CID 154454088
2-(2,5-difluorophenyl)-N-[1-methyl-5-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide
CID 59674130
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
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
[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-phenylphenyl] carbamate
CID 118514070

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 10312544) is 3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide is CN(c1ccc2c(c1)nc(Nc1ccc(C(C)(C)C)cc1)n2C)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1.
What is the InChIKey of 3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is GDYWDCSTSZQTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O2S/c1-29(2,3)19-9-11-20(12-10-19)33-28-34-24-18-22(13-14-25(24)37(28)5)36(4)26-15-16-31-27(35-26)32-21-7-6-8-23(17-21)40(30,38)39/h6-18H,1-5H3,(H,33,34)(H2,30,38,39)(H,31,32,35).
What are the key properties of 3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 556.70 g/mol, XLogP of 5.56, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 10312544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).