RQL

(2~{R})-2-[[6-[[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]methylamino]-9-(1-methylpyrazol-4-yl)purin-2-yl]amino]butan-1-ol

Created: 2022-12-06
Last modified:  2023-09-13

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Chemical Details

Formal Charge0
Atom Count56
Chiral Atom Count1
Bond Count60
Aromatic Bond Count25
2D diagram of RQL
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Chemical Component Summary

Name(2~{R})-2-[[6-[[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]methylamino]-9-(1-methylpyrazol-4-yl)purin-2-yl]amino]butan-1-ol
Systematic Name (OpenEye OEToolkits)(2~{R})-2-[[6-[[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]methylamino]-9-(1-methylpyrazol-4-yl)purin-2-yl]amino]butan-1-ol
FormulaC21 H22 Cl2 N10 O
Molecular Weight501.372
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC[CH](CO)Nc1nc(NCc2[nH]c3cc(Cl)c(Cl)cc3n2)c4ncn(c5cnn(C)c5)c4n1
SMILESOpenEye OEToolkits3.1.0.0CCC(CO)Nc1nc(c2c(n1)n(cn2)c3cnn(c3)C)NCc4[nH]c5cc(c(cc5n4)Cl)Cl
Canonical SMILESCACTVS3.385 CC[C@H](CO)Nc1nc(NCc2[nH]c3cc(Cl)c(Cl)cc3n2)c4ncn(c5cnn(C)c5)c4n1
Canonical SMILESOpenEye OEToolkits3.1.0.0 CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)c3cnn(c3)C)NCc4[nH]c5cc(c(cc5n4)Cl)Cl
InChIInChI1.06 InChI=1S/C21H22Cl2N10O/c1-3-11(9-34)27-21-30-19(18-20(31-21)33(10-25-18)12-6-26-32(2)8-12)24-7-17-28-15-4-13(22)14(23)5-16(15)29-17/h4-6,8,10-11,34H,3,7,9H2,1-2H3,(H,28,29)(H2,24,27,30,31)/t11-/m1/s1
InChIKeyInChI1.06 QUGBKWYKYATQSZ-LLVKDONJSA-N

Related Resource References

Resource NameReference
PubChem 168477815