67014074 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 9 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 13 14 15 16 17 17 17 18 19 19 20 20 21 21 22 22 22 23 23 24 24 26 26 26 27 28 28 29 29 30 30 31 20 53 30 54 5 11 14 12 12 16 18 25 22 25 47 25 27 12 14 15 17 32 33 15 16 18 34 35 19 20 36 37 21 23 24 38 39 27 42 26 40 41 28 43 29 44 30 45 46 48 31 49 31 50 51 52 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 6.001 15.727 2.5369 12.727 12.1434 10.3312 7.7331 6.001 6.8671 11.1972 13.727 11.1972 9.4651 12.1434 10.3312 9.4651 14.227 8.5991 8.5991 15.227 8.5991 5.135 7.7331 8.5991 6.8671 4.269 7.7331 6.8671 7.7331 3.403 6.8671 14.3096 13.6194 12.336 10.3312 13.6444 14.3347 15.8096 15.1194 5.5335 4.7365 9.136 7.7331 9.136 3.8705 4.6675 6.001 7.7331 6.3301 7.7331 3.8015 3.0044 16.347 2 -2.5 -1.732 0.5 0 -0.8047 -1 0.5 0.5 2 0.5 0 -0.5 0.5 0.8047 1 -0.5 -0.866 1 -1 -0.866 2 1 -0.5 -2 1 0.5 2.5 -1 -2.5 1 -2 0.2121 0.6106 1.394 1.62 -1.0781 -1.4766 -0.654 -0.2554 1.475 1.475 2.31 0.12 -2.31 0.0251 0.0251 -0.12 3.12 -0.69 -3.12 1.475 1.475 -1.732 0.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 6 6 7 7 9 9 10 10 10 13 13 18 19 19 21 23 24 28 29 5 14 12 12 16 18 25 25 27 12 14 15 15 16 21 23 24 27 28 29 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 538 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB1000000000000000000000000000001600000003C588000000000005801FE00001F00180800000C08E19F0E3DB0DEC81200A2033667640092842B3182A01DD8A03864988838E2C0D9D184E4086A9802C8C8271080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-[6-(4-fluorophenyl)-2-(3-hydroxypropyl)pyrazolo[3,4-b]pyridin-5-yl]pyrimidin-2-yl]amino]propan-1-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-[6-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-pyrazolo[3,4-b]pyridinyl]-2-pyrimidinyl]amino]-1-propanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-[6-(4-fluorophenyl)-2-(3-hydroxypropyl)pyrazolo[3,4-b]pyridin-5-yl]pyrimidin-2-yl]amino]propan-1-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-[6-(4-fluorophenyl)-2-(3-hydroxypropyl)pyrazolo[3,4-b]pyridin-5-yl]pyrimidin-2-yl]amino]propan-1-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-[6-(4-fluorophenyl)-2-(3-oxidanylpropyl)pyrazolo[3,4-b]pyridin-5-yl]pyrimidin-2-yl]amino]propan-1-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-[6-(4-fluorophenyl)-2-(3-hydroxypropyl)pyrazolo[3,4-b]pyridin-5-yl]pyrimidin-2-yl]amino]propan-1-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H23FN6O2/c23-17-5-3-15(4-6-17)20-18(19-7-9-25-22(26-19)24-8-1-11-30)13-16-14-29(10-2-12-31)28-21(16)27-20/h3-7,9,13-14,30-31H,1-2,8,10-12H2,(H,24,25,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NQFAXTSXNATRPK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 422.18665216 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H23FN6O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 422.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C2=NC3=NN(C=C3C=C2C4=NC(=NC=C4)NCCCO)CCCO)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C2=NC3=NN(C=C3C=C2C4=NC(=NC=C4)NCCCO)CCCO)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 109 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 422.18665216 31 0 0 0 0 0 0 0 1 -1