N1J

N-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine

Created:2019-04-29
Last modified:  2020-07-29

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count1
Bond Count70
Aromatic Bond Count17
2D diagram of N1J

WebGL does not seem to be available.

This can be caused by an outdated browser, graphics card driver issue, or bad weather. Sometimes, just restarting the browser helps. Also, make sure hardware acceleration is enabled in your browser.

For a list of supported browsers, refer to http://caniuse.com/#feat=webgl.

Toggle HydrogenToggle Labels

Chemical Component Summary

NameN-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
Systematic Name (OpenEye OEToolkits)~{N}-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl]-5-fluoranyl-4-[(4~{R})-4-methyl-5,6,7,8-tetrahydro-4~{H}-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
FormulaC25 H31 F N8
Molecular Weight462.566
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C6C1(CN(C1)c5ccc(Nc4ncc(F)c(c3c2n(CCCCC2C)nc3)n4)nc5)CN6CC
SMILESCACTVS3.385CCN1CC2(C1)CN(C2)c3ccc(Nc4ncc(F)c(n4)c5cnn6CCCC[CH](C)c56)nc3
SMILESOpenEye OEToolkits2.0.7CCN1CC2(C1)CN(C2)c3ccc(nc3)Nc4ncc(c(n4)c5cnn6c5C(CCCC6)C)F
Canonical SMILESCACTVS3.385 CCN1CC2(C1)CN(C2)c3ccc(Nc4ncc(F)c(n4)c5cnn6CCCC[C@@H](C)c56)nc3
Canonical SMILESOpenEye OEToolkits2.0.7 CCN1CC2(C1)CN(C2)c3ccc(nc3)Nc4ncc(c(n4)c5cnn6c5[C@@H](CCCC6)C)F
InChIInChI1.03 InChI=1S/C25H31FN8/c1-3-32-13-25(14-32)15-33(16-25)18-7-8-21(27-10-18)30-24-28-12-20(26)22(31-24)19-11-29-34-9-5-4-6-17(2)23(19)34/h7-8,10-12,17H,3-6,9,13-16H2,1-2H3,(H,27,28,30,31)/t17-/m1/s1
InChIKeyInChI1.03 KMRYRPPWJDYHAL-QGZVFWFLSA-N

Related Resource References

Resource NameReference
PubChem 138911331