6IC

4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol

Created: 2021-08-05
Last modified:  2021-12-22

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Chemical Details

Formal Charge0
Atom Count75
Chiral Atom Count4
Bond Count82
Aromatic Bond Count22
2D diagram of 6IC

Chemical Component Summary

Name4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol
SynonymsMRTX-1133
Systematic Name (OpenEye OEToolkits)4-[4-[(1~{R},5~{S})-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoranyl-naphthalen-2-ol
FormulaC33 H31 F3 N6 O2
Molecular Weight600.633
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01FC1CC2(CCCN2C1)COc1nc2c(F)c(ncc2c(n1)N1CC2CCC(N2)C1)c1cc(O)cc2ccc(F)c(C#C)c21
SMILESCACTVS3.385Oc1cc2ccc(F)c(C#C)c2c(c1)c3ncc4c(nc(OC[C]56CCCN5C[CH](F)C6)nc4c3F)N7C[CH]8CC[CH](C7)N8
SMILESOpenEye OEToolkits2.0.7C#Cc1c(ccc2c1c(cc(c2)O)c3c(c4c(cn3)c(nc(n4)OCC56CCCN5CC(C6)F)N7CC8CCC(C7)N8)F)F
Canonical SMILESCACTVS3.385 Oc1cc2ccc(F)c(C#C)c2c(c1)c3ncc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)N7C[C@H]8CC[C@@H](C7)N8
Canonical SMILESOpenEye OEToolkits2.0.7 C#Cc1c(ccc2c1c(cc(c2)O)c3c(c4c(cn3)c(nc(n4)OC[C@@]56CCCN5C[C@@H](C6)F)N7C[C@H]8CC[C@@H](C7)N8)F)F
InChIInChI1.03 InChI=1S/C33H31F3N6O2/c1-2-23-26(35)7-4-18-10-22(43)11-24(27(18)23)29-28(36)30-25(13-37-29)31(41-15-20-5-6-21(16-41)38-20)40-32(39-30)44-17-33-8-3-9-42(33)14-19(34)12-33/h1,4,7,10-11,13,19-21,38,43H,3,5-6,8-9,12,14-17H2/t19-,20-,21+,33+/m1/s1
InChIKeyInChI1.03 SCLLZBIBSFTLIN-INOGPEIASA-N

Related Resource References

Resource NameReference
PubChem 162369732