RR9

6-[[[2-[[(2~{R})-1-oxidanylbutan-2-yl]amino]-9-propan-2-yl-purin-6-yl]amino]methyl]-3-pyridin-2-yl-1~{H}-pyridin-2-one

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

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Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count1
Bond Count64
Aromatic Bond Count16
2D diagram of RR9
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Chemical Component Summary

Name6-[[[2-[[(2~{R})-1-oxidanylbutan-2-yl]amino]-9-propan-2-yl-purin-6-yl]amino]methyl]-3-pyridin-2-yl-1~{H}-pyridin-2-one
Systematic Name (OpenEye OEToolkits)6-[[[2-[[(2~{R})-1-oxidanylbutan-2-yl]amino]-9-propan-2-yl-purin-6-yl]amino]methyl]-3-pyridin-2-yl-1~{H}-pyridin-2-one
FormulaC23 H28 N8 O2
Molecular Weight448.521
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC[CH](CO)Nc1nc(NCC2=CC=C(C(=O)N2)c3ccccn3)c4ncn(C(C)C)c4n1
SMILESOpenEye OEToolkits3.1.0.0CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCC3=CC=C(C(=O)N3)c4ccccn4
Canonical SMILESCACTVS3.385 CC[C@H](CO)Nc1nc(NCC2=CC=C(C(=O)N2)c3ccccn3)c4ncn(C(C)C)c4n1
Canonical SMILESOpenEye OEToolkits3.1.0.0 CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCC3=CC=C(C(=O)N3)c4ccccn4
InChIInChI1.06 InChI=1S/C23H28N8O2/c1-4-15(12-32)28-23-29-20(19-21(30-23)31(13-26-19)14(2)3)25-11-16-8-9-17(22(33)27-16)18-7-5-6-10-24-18/h5-10,13-15,32H,4,11-12H2,1-3H3,(H,27,33)(H2,25,28,29,30)/t15-/m1/s1
InChIKeyInChI1.06 ZZMGLCCXIBNSGN-OAHLLOKOSA-N

Related Resource References

Resource NameReference
PubChem 168477817