5-[[4-[[2-[(3-fluorophenyl)methylamino]-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

C27H27FN8O2S — CID 10239981

IUPAC5-[[4-[[2-[(3-fluorophenyl)methylamino]-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCc1ccc(Nc2nccc(N(C)c3ccc4c(c3)nc(NCc3cccc(F)c3)n4C)n2)cc1S(N)(=O)=O
InChIInChI=1S/C27H27FN8O2S/c1-17-7-8-20(14-24(17)39(29,37)38)32-26-30-12-11-25(34-26)35(2)21-9-10-23-22(15-21)33-27(36(23)3)31-16-18-5-4-6-19(28)13-18/h4-15H,16H2,1-3H3,(H,31,33)(H2,29,37,38)(H,30,32,34)
InChIKeyJONHAPHHZWNBRA-UHFFFAOYSA-N
MW546.63 g/mol
LogP4.58
Rot. Bonds8

About 5-[[4-[[2-[(3-fluorophenyl)methylamino]-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

5-[[4-[[2-[(3-fluorophenyl)methylamino]-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (PubChem CID 10239981) has the molecular formula C27H27FN8O2S and a molecular weight of 546.63 g/mol. Its IUPAC name is 5-[[4-[[2-[(3-fluorophenyl)methylamino]-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[[4-[[2-[(3-fluorophenyl)methylamino]-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
PubChem CID10239981
Molecular FormulaC27H27FN8O2S
Molecular Weight546.63 g/mol
Exact Mass546.20
IUPAC Name5-[[4-[[2-[(3-fluorophenyl)methylamino]-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCc1ccc(Nc2nccc(N(C)c3ccc4c(c3)nc(NCc3cccc(F)c3)n4C)n2)cc1S(N)(=O)=O
InChIInChI=1S/C27H27FN8O2S/c1-17-7-8-20(14-24(17)39(29,37)38)32-26-30-12-11-25(34-26)35(2)21-9-10-23-22(15-21)33-27(36(23)3)31-16-18-5-4-6-19(28)13-18/h4-15H,16H2,1-3H3,(H,31,33)(H2,29,37,38)(H,30,32,34)
InChIKeyJONHAPHHZWNBRA-UHFFFAOYSA-N
XLogP4.58
TPSA131.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.63
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-(2,5-difluorophenyl)-N-[1-methyl-5-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide
CID 59674130
3-[[4-[[2-[(4-chlorophenyl)methylamino]-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 10289915
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
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
5-N,1-dimethyl-5-N-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]-2-N-phenylbenzimidazole-2,5-diamine
CID 10312407
2-N-[(4-fluorophenyl)methyl]-5-N,1-dimethyl-5-N-[2-[4-[2-(methylaminosulfanyl)ethyl]anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine
CID 142803403
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
3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 10312544
2-methyl-5-[[4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 10202534
4-[[4-[methyl-(1-methyl-2-methylsulfanylbenzimidazol-5-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 69265329
[4-[[4-[methyl-[1-methyl-2-(1-phenylethylamino)benzimidazol-5-yl]amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide;hydrochloride
CID 10175226
5-[[4-[(3-ethenyl-2-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 123807787

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[2-[(3-fluorophenyl)methylamino]-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The IUPAC name of 5-[[4-[[2-[(3-fluorophenyl)methylamino]-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (CID 10239981) is 5-[[4-[[2-[(3-fluorophenyl)methylamino]-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[[4-[[2-[(3-fluorophenyl)methylamino]-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[[4-[[2-[(3-fluorophenyl)methylamino]-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is Cc1ccc(Nc2nccc(N(C)c3ccc4c(c3)nc(NCc3cccc(F)c3)n4C)n2)cc1S(N)(=O)=O.
What is the InChIKey of 5-[[4-[[2-[(3-fluorophenyl)methylamino]-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The InChIKey is JONHAPHHZWNBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN8O2S/c1-17-7-8-20(14-24(17)39(29,37)38)32-26-30-12-11-25(34-26)35(2)21-9-10-23-22(15-21)33-27(36(23)3)31-16-18-5-4-6-19(28)13-18/h4-15H,16H2,1-3H3,(H,31,33)(H2,29,37,38)(H,30,32,34).
What are the key properties of 5-[[4-[[2-[(3-fluorophenyl)methylamino]-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
5-[[4-[[2-[(3-fluorophenyl)methylamino]-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide has a molecular weight of 546.63 g/mol, XLogP of 4.58, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[2-[(3-fluorophenyl)methylamino]-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 10239981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).