67014668 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 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 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 3 4 4 5 5 6 6 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 14 14 15 15 16 16 16 17 18 19 19 21 22 22 22 23 24 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 26 54 12 13 39 13 14 13 21 8 22 23 17 20 20 10 11 12 32 11 33 34 35 36 37 38 15 19 17 18 18 20 23 25 40 21 43 44 24 41 42 45 26 46 47 27 28 48 49 29 50 30 51 31 52 31 53 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 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 4.732 14.458 4.732 6.4641 5.5981 11.458 9.0622 10.8744 3 2 2.5 3.866 5.5981 7.3301 8.1962 9.9282 8.1962 9.0622 7.3301 9.9282 6.4641 12.458 10.8744 12.958 7.3301 13.958 6.4641 7.3301 5.5981 6.4641 5.5981 2.8395 1.8923 1.4174 2.025 2.975 4.2646 3.4675 4.732 9.0622 13.0406 12.3504 7.8671 6.4641 11.067 12.3754 13.0657 14.5406 13.8504 6.4641 7.8671 5.0611 6.4641 15.078 -2.5 -1.732 0.5 0.5 2 0 -1 -0.8047 0.5 0.5 -0.366 1 1 1 0.5 0.5 -0.5 1 2 -0.5 2.5 0 0.8047 -0.866 -1 -0.866 -0.5 -2 -1 -2.5 -2 1.0989 1.1106 0.2879 -0.7646 -0.7646 1.475 1.475 -0.12 1.62 0.2121 0.6106 2.31 3.12 1.394 -1.0781 -1.4766 -0.654 -0.2554 0.12 -2.31 -0.69 -3.12 -1.732 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 5 6 6 7 7 8 14 15 15 16 16 16 19 25 25 27 28 29 30 13 14 13 21 8 23 17 20 20 19 17 18 18 20 23 21 27 28 29 30 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 572 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BA1000000000000000000000018000001600000003C588000000000005801FE00001F00180800000D08E19F0E3DB0DEC81200A2033667640092842B3182A01DD8A03864988838E2C0D9D184E4086A9802C8C8271080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[5-[2-(cyclopropylmethylamino)pyrimidin-4-yl]-6-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[5-[2-(cyclopropylmethylamino)-4-pyrimidinyl]-6-(4-fluorophenyl)-2-pyrazolo[3,4-b]pyridinyl]-1-propanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[5-[2-(cyclopropylmethylamino)pyrimidin-4-yl]-6-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[5-[2-(cyclopropylmethylamino)pyrimidin-4-yl]-6-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[5-[2-(cyclopropylmethylamino)pyrimidin-4-yl]-6-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[5-[2-(cyclopropylmethylamino)pyrimidin-4-yl]-6-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H23FN6O/c24-18-6-4-16(5-7-18)21-19(12-17-14-30(10-1-11-31)29-22(17)28-21)20-8-9-25-23(27-20)26-13-15-2-3-15/h4-9,12,14-15,31H,1-3,10-11,13H2,(H,25,26,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IZMWIVXESYPUOJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 418.19173754 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H23FN6O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 418.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC1CNC2=NC=CC(=N2)C3=CC4=CN(N=C4N=C3C5=CC=C(C=C5)F)CCCO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC1CNC2=NC=CC(=N2)C3=CC4=CN(N=C4N=C3C5=CC=C(C=C5)F)CCCO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 88.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 418.19173754 31 0 0 0 0 0 0 0 1 -1