X3L

(3~{R})-6-[[4-(3,5-dimethyl-1~{H}-pyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3~{H}-quinoxalin-2-one

Created:2023-10-20
Last modified:  2024-07-24

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count1
Bond Count60
Aromatic Bond Count17
2D diagram of X3L
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Chemical Component Summary

Name(3~{R})-6-[[4-(3,5-dimethyl-1~{H}-pyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3~{H}-quinoxalin-2-one
Systematic Name (OpenEye OEToolkits)(3~{R})-6-[[4-(3,5-dimethyl-1~{H}-pyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3~{H}-quinoxalin-2-one
FormulaC22 H27 N7 O
Molecular Weight405.496
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CC(C)N1[CH](C)C(=O)N(C)c2ccc(Nc3nccc(n3)c4c(C)[nH]nc4C)cc12
SMILESOpenEye OEToolkits2.0.7Cc1c(c(n[nH]1)C)c2ccnc(n2)Nc3ccc4c(c3)N(C(C(=O)N4C)C)C(C)C
Canonical SMILESCACTVS3.385 CC(C)N1[C@H](C)C(=O)N(C)c2ccc(Nc3nccc(n3)c4c(C)[nH]nc4C)cc12
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1c(c(n[nH]1)C)c2ccnc(n2)Nc3ccc4c(c3)N([C@@H](C(=O)N4C)C)C(C)C
InChIInChI1.06 InChI=1S/C22H27N7O/c1-12(2)29-15(5)21(30)28(6)18-8-7-16(11-19(18)29)24-22-23-10-9-17(25-22)20-13(3)26-27-14(20)4/h7-12,15H,1-6H3,(H,26,27)(H,23,24,25)/t15-/m1/s1
InChIKeyInChI1.06 QXGVEYHHHIIWTF-OAHLLOKOSA-N

Related Resource References

Resource NameReference
PubChem 166661183