920

4-[(1S,5R,6R)-6-amino-1-methyl-3-azabicyclo[3.2.0]hept-3-yl]-6-fluoro-N-methyl-2-[(2-methylpyrimidin-5-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine

Created: 2013-05-21
Last modified:  2014-01-15

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Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count3
Bond Count63
Aromatic Bond Count21
2D diagram of 920
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Chemical Component Summary

Name4-[(1S,5R,6R)-6-amino-1-methyl-3-azabicyclo[3.2.0]hept-3-yl]-6-fluoro-N-methyl-2-[(2-methylpyrimidin-5-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine
Systematic Name (OpenEye OEToolkits)4-[(1R,5S,7R)-7-azanyl-5-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoranyl-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
FormulaC23 H25 F N8 O
Molecular Weight448.496
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Fc4cc3c2c(nc(Oc1cnc(nc1)C)nc2nc3c(NC)c4)N6CC5C(N)CC5(C)C6
SMILESCACTVS3.370CNc1cc(F)cc2c1[nH]c3nc(Oc4cnc(C)nc4)nc(N5C[CH]6[CH](N)C[C]6(C)C5)c23
SMILESOpenEye OEToolkits1.7.6Cc1ncc(cn1)Oc2nc3c(c4cc(cc(c4[nH]3)NC)F)c(n2)N5CC6C(CC6(C5)C)N
Canonical SMILESCACTVS3.370 CNc1cc(F)cc2c1[nH]c3nc(Oc4cnc(C)nc4)nc(N5C[C@@H]6[C@H](N)C[C@]6(C)C5)c23
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1ncc(cn1)Oc2nc3c(c4cc(cc(c4[nH]3)NC)F)c(n2)N5C[C@@H]6[C@@H](C[C@@]6(C5)C)N
InChIInChI1.03 InChI=1S/C23H25FN8O/c1-11-27-7-13(8-28-11)33-22-30-20-18(14-4-12(24)5-17(26-3)19(14)29-20)21(31-22)32-9-15-16(25)6-23(15,2)10-32/h4-5,7-8,15-16,26H,6,9-10,25H2,1-3H3,(H,29,30,31)/t15-,16-,23-/m1/s1
InChIKeyInChI1.03 UYSFLJHCRMWPCF-CKNGIIGNSA-N

Related Resource References

Resource NameReference
PubChem 66561983