1BM

3-{[2-(1H-BENZIMIDAZOL-1-YL)-6-{[2-(DIETHYLAMINO)ETHYL]AMINO}PYRIMIDIN-4-YL]AMINO}-4-METHYLPHENOL

Created: 2006-07-19
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count0
Bond Count64
Aromatic Bond Count23
2D diagram of 1BM
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Chemical Component Summary

Name3-{[2-(1H-BENZIMIDAZOL-1-YL)-6-{[2-(DIETHYLAMINO)ETHYL]AMINO}PYRIMIDIN-4-YL]AMINO}-4-METHYLPHENOL
Systematic Name (OpenEye OEToolkits)3-[[2-(benzimidazol-1-yl)-6-(2-diethylaminoethylamino)pyrimidin-4-yl]amino]-4-methyl-phenol
FormulaC24 H29 N7 O
Molecular Weight431.533
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04Oc1cc(c(cc1)C)Nc2nc(nc(NCCN(CC)CC)c2)n3c4ccccc4nc3
SMILESCACTVS3.341CCN(CC)CCNc1cc(Nc2cc(O)ccc2C)nc(n1)n3cnc4ccccc34
SMILESOpenEye OEToolkits1.5.0CCN(CC)CCNc1cc(nc(n1)n2cnc3c2cccc3)Nc4cc(ccc4C)O
Canonical SMILESCACTVS3.341 CCN(CC)CCNc1cc(Nc2cc(O)ccc2C)nc(n1)n3cnc4ccccc34
Canonical SMILESOpenEye OEToolkits1.5.0 CCN(CC)CCNc1cc(nc(n1)n2cnc3c2cccc3)Nc4cc(ccc4C)O
InChIInChI1.03 InChI=1S/C24H29N7O/c1-4-30(5-2)13-12-25-22-15-23(27-20-14-18(32)11-10-17(20)3)29-24(28-22)31-16-26-19-8-6-7-9-21(19)31/h6-11,14-16,32H,4-5,12-13H2,1-3H3,(H2,25,27,28,29)
InChIKeyInChI1.03 OAILDJYOGMMAOQ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL434369
PubChem 9547983
ChEMBL CHEMBL434369