7OE

4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidine

Created: 2021-08-13
Last modified:  2021-12-22

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Chemical Details

Formal Charge0
Atom Count74
Chiral Atom Count2
Bond Count81
Aromatic Bond Count22
2D diagram of 7OE
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Chemical Component Summary

Name4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidine
Systematic Name (OpenEye OEToolkits)4-[(1~{S},5~{R})-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoranyl-naphthalen-1-yl)-8-fluoranyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
FormulaC33 H32 F2 N6 O
Molecular Weight566.644
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C#Cc1c2c(ccc1F)cccc2c1ncc2c(nc(nc2N2CC3CCC(N3)C2)OCC23CCCN3CCC2)c1F
SMILESCACTVS3.385Fc1ccc2cccc(c3ncc4c(nc(OCC56CCCN5CCC6)nc4c3F)N7C[CH]8CC[CH](C7)N8)c2c1C#C
SMILESOpenEye OEToolkits2.0.7C#Cc1c(ccc2c1c(ccc2)c3c(c4c(cn3)c(nc(n4)OCC56CCCN5CCC6)N7CC8CCC(C7)N8)F)F
Canonical SMILESCACTVS3.385 Fc1ccc2cccc(c3ncc4c(nc(OCC56CCCN5CCC6)nc4c3F)N7C[C@@H]8CC[C@H](C7)N8)c2c1C#C
Canonical SMILESOpenEye OEToolkits2.0.7 C#Cc1c(ccc2c1c(ccc2)c3c(c4c(cn3)c(nc(n4)OCC56CCCN5CCC6)N7C[C@H]8CC[C@@H](C7)N8)F)F
InChIInChI1.03 InChI=1S/C33H32F2N6O/c1-2-23-26(34)11-8-20-6-3-7-24(27(20)23)29-28(35)30-25(16-36-29)31(40-17-21-9-10-22(18-40)37-21)39-32(38-30)42-19-33-12-4-14-41(33)15-5-13-33/h1,3,6-8,11,16,21-22,37H,4-5,9-10,12-15,17-19H2/t21-,22+
InChIKeyInChI1.03 ZTNYCXFMFVBHIY-SZPZYZBQSA-N

Related Resource References

Resource NameReference
PubChem 162369735