RMF

~{N}-[[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-yl-purin-6-amine

Created:2022-12-05
Last modified:  2023-09-13

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count0
Bond Count59
Aromatic Bond Count25
2D diagram of RMF
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Chemical Component Summary

Name~{N}-[[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-yl-purin-6-amine
Systematic Name (OpenEye OEToolkits)~{N}-[[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-yl-purin-6-amine
FormulaC21 H20 Cl2 N10 O
Molecular Weight499.356
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385Cn1cc(cn1)n2cnc3c(NCc4[nH]c5cc(Cl)c(Cl)cc5n4)nc(nc23)N6CCOCC6
SMILESOpenEye OEToolkits3.1.0.0Cn1cc(cn1)n2cnc3c2nc(nc3NCc4[nH]c5cc(c(cc5n4)Cl)Cl)N6CCOCC6
Canonical SMILESCACTVS3.385 Cn1cc(cn1)n2cnc3c(NCc4[nH]c5cc(Cl)c(Cl)cc5n4)nc(nc23)N6CCOCC6
Canonical SMILESOpenEye OEToolkits3.1.0.0 Cn1cc(cn1)n2cnc3c2nc(nc3NCc4[nH]c5cc(c(cc5n4)Cl)Cl)N6CCOCC6
InChIInChI1.06 InChI=1S/C21H20Cl2N10O/c1-31-10-12(8-26-31)33-11-25-18-19(29-21(30-20(18)33)32-2-4-34-5-3-32)24-9-17-27-15-6-13(22)14(23)7-16(15)28-17/h6-8,10-11H,2-5,9H2,1H3,(H,27,28)(H,24,29,30)
InChIKeyInChI1.06 FSELUFUYNUNZKD-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4877117
PubChem 139600338
ChEMBL CHEMBL4877117