Structural Complex
Chemical ID: A1EZH
IUPAC Name: 5-ethyl-6-fluoranyl-4-[8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4~{S})-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc2c(-c3cc4nc(OCC56CCCN5CCC6)nc(N5CCC[C@]6(CCO6)C5)c4cn3)cccc2c1
InChI: InChI=1S/C32H35N5O2/c1-2-9-24-23(7-1)8-3-10-25(24)27-19-28-26(20-33-27)29(36-15-6-13-32(21-36)14-18-39-32)35-30(34-28)38-22-31-11-4-16-37(31)17-5-12-31/h1-3,7-10,19-20H,4-6,11-18,21-22H2/t32-/m0/s1
InChI Key: HHEUGQYGBNRKPX-YTTGMZPUSA-N
Physiochemical Descriptor:
Formula: C34 H36 F3 N5 O3
Molecular weight: 619.677
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 1
Rotatable Bonds: 8
Heavy Atoms: 45
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 5-ethyl-6-fluoranyl-4-[8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4~{S})-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C34H36F3N5O3/c1-2-23-26(36)6-5-20-13-22(43)14-24(27(20)23)29-28(37)30-25(16-38-29)31(41-10-4-8-34(18-41)9-12-45-34)40-32(39-30)44-19-33-7-3-11-42(33)17-21(35)15-33/h5-6,13-14,16,21,43H,2-4,7-12,15,17-19H2,1H3/t21-,33+,34+/m1/s1
InChIKey InChI 1.06 IUFLRSMAQREKRN-VCRQMKNISA-N
SMILES_CANONICAL CACTVS 3.385 CCc1c(F)ccc2cc(O)cc(c3ncc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)N7CCC[C@]8(CCO8)C7)c12
SMILES CACTVS 3.385 CCc1c(F)ccc2cc(O)cc(c3ncc4c(nc(OC[C]56CCCN5C[CH](F)C6)nc4c3F)N7CCC[C]8(CCO8)C7)c12
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CCc1c(ccc2c1c(cc(c2)O)c3c(c4c(cn3)c(nc(n4)OC[C@@]56CCCN5C[C@@H](C6)F)N7CCC[C@@]8(C7)CCO8)F)F
SMILES OpenEye OEToolkits 2.0.7 CCc1c(ccc2c1c(cc(c2)O)c3c(c4c(cn3)c(nc(n4)OCC56CCCN5CC(C6)F)N7CCCC8(C7)CCO8)F)F
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