S22

1-(4-(4-(2-(isopropylsulfonyl)phenylamino)-1H-pyrrolo[2,3-b]pyridin-6-ylamino)-3-methoxyphenyl)piperidin-4-ol

Created: 2009-03-04
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count0
Bond Count75
Aromatic Bond Count22
2D diagram of S22
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Chemical Component Summary

Name1-(4-(4-(2-(isopropylsulfonyl)phenylamino)-1H-pyrrolo[2,3-b]pyridin-6-ylamino)-3-methoxyphenyl)piperidin-4-ol
Systematic Name (OpenEye OEToolkits)1-[3-methoxy-4-[[4-[(2-propan-2-ylsulfonylphenyl)amino]-1H-pyrrolo[3,2-e]pyridin-6-yl]amino]phenyl]piperidin-4-ol
FormulaC28 H33 N5 O4 S
Molecular Weight535.658
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=S(=O)(c1ccccc1Nc2cc(nc3c2ccn3)Nc4c(OC)cc(cc4)N5CCC(O)CC5)C(C)C
SMILESCACTVS3.341COc1cc(ccc1Nc2cc(Nc3ccccc3[S](=O)(=O)C(C)C)c4cc[nH]c4n2)N5CCC(O)CC5
SMILESOpenEye OEToolkits1.5.0CC(C)S(=O)(=O)c1ccccc1Nc2cc(nc3c2cc[nH]3)Nc4ccc(cc4OC)N5CCC(CC5)O
Canonical SMILESCACTVS3.341 COc1cc(ccc1Nc2cc(Nc3ccccc3[S](=O)(=O)C(C)C)c4cc[nH]c4n2)N5CCC(O)CC5
Canonical SMILESOpenEye OEToolkits1.5.0 CC(C)S(=O)(=O)c1ccccc1Nc2cc(nc3c2cc[nH]3)Nc4ccc(cc4OC)N5CCC(CC5)O
InChIInChI1.03 InChI=1S/C28H33N5O4S/c1-18(2)38(35,36)26-7-5-4-6-23(26)30-24-17-27(32-28-21(24)10-13-29-28)31-22-9-8-19(16-25(22)37-3)33-14-11-20(34)12-15-33/h4-10,13,16-18,20,34H,11-12,14-15H2,1-3H3,(H3,29,30,31,32)
InChIKeyInChI1.03 NMJMRSQTDLRCRQ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 25195352
ChEMBL CHEMBL1235786
ChEBI CHEBI:91379