Structural Complex
Chemical ID: 2IZ
IUPAC Name: 5-fluoro-2-[(4-{7-[(1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl}pyrimidin-5-yl)oxy]-N,N-di(propan-2-yl)benzamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: C=C1C[C@@H]2CC[C@H]1[C@@H](C(=O)N1CCC3(CC1)CN(c1ncncc1Oc1ccccc1)C3)N2
InChI: InChI=1S/C26H31N5O2/c1-18-13-19-7-8-21(18)23(29-19)25(32)30-11-9-26(10-12-30)15-31(16-26)24-22(14-27-17-28-24)33-20-5-3-2-4-6-20/h2-6,14,17,19,21,23,29H,1,7-13,15-16H2/t19-,21+,23-/m0/s1
InChI Key: NPNGGKFFIBARDU-WPYKKVEZSA-N
Physiochemical Descriptor:
Formula: C33 H43 F N6 O3
Molecular weight: 590.731
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 1
Rotatable Bonds: 11
Heavy Atoms: 43
Systematic name
Program Version Descriptor
ACDLabs 12.01 5-fluoro-2-[(4-{7-[(1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl}pyrimidin-5-yl)oxy]-N,N-di(propan-2-yl)benzamide
OpenEye OEToolkits 2.0.7 5-fluoranyl-2-[4-[7-[[(1~{S},3~{S},4~{R})-5-methylidene-2-azabicyclo[2.2.2]octan-3-yl]carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-~{N},~{N}-di(propan-2-yl)benzamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 CC(C)N(C(C)C)C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC2)C(=O)C2NC3CC(=C)C2CC3)C1
InChI InChI 1.06 InChI=1S/C33H43FN6O3/c1-20(2)40(21(3)4)31(41)26-15-23(34)6-9-27(26)43-28-16-35-19-36-30(28)39-17-33(18-39)10-12-38(13-11-33)32(42)29-25-8-7-24(37-29)14-22(25)5/h6,9,15-16,19-21,24-25,29,37H,5,7-8,10-14,17-18H2,1-4H3/t24-,25+,29-/m0/s1
InChIKey InChI 1.06 JQHJEDMMWUIYCE-FVVBACEJSA-N
SMILES_CANONICAL CACTVS 3.385 CC(C)N(C(C)C)C(=O)c1cc(F)ccc1Oc2cncnc2N3CC4(CCN(CC4)C(=O)[C@H]5N[C@H]6CC[C@@H]5C(=C)C6)C3
SMILES CACTVS 3.385 CC(C)N(C(C)C)C(=O)c1cc(F)ccc1Oc2cncnc2N3CC4(CCN(CC4)C(=O)[CH]5N[CH]6CC[CH]5C(=C)C6)C3
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC(C)N(C(C)C)C(=O)c1cc(ccc1Oc2cncnc2N3CC4(C3)CCN(CC4)C(=O)[C@@H]5[C@@H]6CC[C@H](N5)CC6=C)F
SMILES OpenEye OEToolkits 2.0.7 CC(C)N(C(C)C)C(=O)c1cc(ccc1Oc2cncnc2N3CC4(C3)CCN(CC4)C(=O)C5C6CCC(N5)CC6=C)F
Chemical Database Mapping
Database Reference ID
DrugBank DB18514
PubChem 146430058
SureChEMBL SCHEMBL21782940,SCHEMBL21954534
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