A1N

(2~{R},6~{S})-2,6-dimethyl-4-[6-[5-(1-methylcyclopropyl)oxy-1~{H}-indazol-3-yl]pyrimidin-4-yl]morpholine

Created: 2017-08-09
Last modified:  2017-10-25

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Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count2
Bond Count57
Aromatic Bond Count16
2D diagram of A1N
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Chemical Component Summary

Name(2~{R},6~{S})-2,6-dimethyl-4-[6-[5-(1-methylcyclopropyl)oxy-1~{H}-indazol-3-yl]pyrimidin-4-yl]morpholine
Systematic Name (OpenEye OEToolkits)(2~{R},6~{S})-2,6-dimethyl-4-[6-[5-(1-methylcyclopropyl)oxy-1~{H}-indazol-3-yl]pyrimidin-4-yl]morpholine
FormulaC21 H25 N5 O2
Molecular Weight379.456
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[CH]1CN(C[CH](C)O1)c2cc(ncn2)c3n[nH]c4ccc(OC5(C)CC5)cc34
SMILESOpenEye OEToolkits2.0.6CC1CN(CC(O1)C)c2cc(ncn2)c3c4cc(ccc4[nH]n3)OC5(CC5)C
Canonical SMILESCACTVS3.385 C[C@H]1CN(C[C@@H](C)O1)c2cc(ncn2)c3n[nH]c4ccc(OC5(C)CC5)cc34
Canonical SMILESOpenEye OEToolkits2.0.6 C[C@@H]1CN(C[C@@H](O1)C)c2cc(ncn2)c3c4cc(ccc4[nH]n3)OC5(CC5)C
InChIInChI1.03 InChI=1S/C21H25N5O2/c1-13-10-26(11-14(2)27-13)19-9-18(22-12-23-19)20-16-8-15(28-21(3)6-7-21)4-5-17(16)24-25-20/h4-5,8-9,12-14H,6-7,10-11H2,1-3H3,(H,24,25)/t13-,14+
InChIKeyInChI1.03 ATUUNJCZCOMUKD-OKILXGFUSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4098877
PubChem 78319901
ChEMBL CHEMBL4098877
ChEBI CHEBI:132484