YR2

(3R)-1'-[3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3H-spiro[[1]benzofuran-2,4'-piperidin]-3-amine

Created:2023-06-20
Last modified:  2023-10-11

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Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count1
Bond Count66
Aromatic Bond Count22
2D diagram of YR2

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Chemical Component Summary

Name(3R)-1'-[3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3H-spiro[[1]benzofuran-2,4'-piperidin]-3-amine
Systematic Name (OpenEye OEToolkits)(3~{R})-1'-[3-(3,4-dihydro-2~{H}-1,5-naphthyridin-1-yl)-1~{H}-pyrazolo[3,4-b]pyrazin-6-yl]spiro[3~{H}-1-benzofuran-2,4'-piperidine]-3-amine
FormulaC25 H26 N8 O
Molecular Weight454.527
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01NC1c2ccccc2OC21CCN(CC2)c1cnc2c(n[NH]c2n1)N1CCCc2ncccc21
SMILESCACTVS3.385N[CH]1c2ccccc2OC13CCN(CC3)c4cnc5c([nH]nc5N6CCCc7ncccc67)n4
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)C(C3(O2)CCN(CC3)c4cnc5c(n4)[nH]nc5N6CCCc7c6cccn7)N
Canonical SMILESCACTVS3.385 N[C@@H]1c2ccccc2OC13CCN(CC3)c4cnc5c([nH]nc5N6CCCc7ncccc67)n4
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc2c(c1)[C@H](C3(O2)CCN(CC3)c4cnc5c(n4)[nH]nc5N6CCCc7c6cccn7)N
InChIInChI1.06 InChI=1S/C25H26N8O/c26-22-16-5-1-2-8-19(16)34-25(22)9-13-32(14-10-25)20-15-28-21-23(29-20)30-31-24(21)33-12-4-6-17-18(33)7-3-11-27-17/h1-3,5,7-8,11,15,22H,4,6,9-10,12-14,26H2,(H,29,30,31)/t22-/m1/s1
InChIKeyInChI1.06 RGCGBFIARQENML-JOCHJYFZSA-N

Related Resource References

Resource NameReference
PubChem 139512018