Structural Complex
Chemical ID: A1EZO
IUPAC Name: (2~{S},3~{S})-3-[[6-cyclopropyl-5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1cnc2[nH]nc(-c3nc(N[C@@H]4C[C@H]5CC[C@@H]4CC5)cc(C4CC4)n3)c2c1
InChI: InChI=1S/C21H24N6/c1-2-15-19(26-27-20(15)22-9-1)21-24-17(14-7-8-14)11-18(25-21)23-16-10-12-3-5-13(16)6-4-12/h1-2,9,11-14,16H,3-8,10H2,(H,22,26,27)(H,23,24,25)/t12-,13+,16-/m1/s1
InChI Key: CQYDFLZJABQCDQ-DVOMOZLQSA-N
Physiochemical Descriptor:
Formula: C22 H22 F2 N6 O2
Molecular weight: 440.446
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 3
Rotatable Bonds: 5
Heavy Atoms: 32
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (2~{S},3~{S})-3-[[6-cyclopropyl-5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C22H22F2N6O2/c23-12-7-13-18(29-30-19(13)25-8-12)21-27-17(11-5-6-11)15(24)20(28-21)26-16-10-3-1-9(2-4-10)14(16)22(31)32/h7-11,14,16H,1-6H2,(H,31,32)(H,25,29,30)(H,26,27,28)/t9-,10+,14-,16-/m0/s1
InChIKey InChI 1.06 JCHDJLSIYWBAHI-UEVPNFDOSA-N
SMILES_CANONICAL CACTVS 3.385 OC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc3nc(nc(C4CC4)c3F)c5n[nH]c6ncc(F)cc56
SMILES CACTVS 3.385 OC(=O)[CH]1C2CCC(CC2)[CH]1Nc3nc(nc(C4CC4)c3F)c5n[nH]c6ncc(F)cc56
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1c(cnc2c1c(n[nH]2)c3nc(c(c(n3)N[C@@H]4[C@H](C5CCC4CC5)C(=O)O)F)C6CC6)F
SMILES OpenEye OEToolkits 2.0.7 c1c(cnc2c1c(n[nH]2)c3nc(c(c(n3)NC4C5CCC(C4C(=O)O)CC5)F)C6CC6)F
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