10173796 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 9 9 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 22 25 25 25 26 27 28 28 29 30 30 31 32 32 33 23 23 23 12 13 16 14 15 17 21 24 48 24 26 10 11 27 24 31 29 33 14 34 35 15 36 37 38 39 40 41 18 19 42 43 44 20 23 22 45 21 46 22 47 26 27 29 28 30 31 49 50 32 51 52 33 53 54 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 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 3.9938 2.5817 2.5052 5.2066 5.8279 3.9639 4.3211 3.732 5.6103 4.6783 2.866 4.5387 6.1851 4.8494 6.4957 4.8959 6.1385 3.9174 5.5637 3.6067 4.2746 5.2531 3.2496 4.6318 4.6783 4.9889 3.732 5.9674 5.2619 2.866 6.2781 2 2 3.9918 4.1562 6.2056 6.7989 4.8288 4.2356 7.0426 6.8783 6.7279 6.3312 5.5492 6.1704 3 5.6671 3.3572 6.3815 5.8819 2.866 6.8848 1.4631 1.4631 3.3278 3.4043 1.9922 3.0724 4.9735 -0.7296 -2.4245 -5.424 -1.2677 -5.7287 -5.924 3.8168 3.2787 4.7673 4.2292 2.1219 5.924 1.9157 1.3776 0.9652 0.2209 0.4271 2.66 -1.4739 -4.1193 -3.1688 -4.424 -2.9625 -4.924 -3.924 -2.012 -4.424 -5.424 4.1088 3.3288 2.659 3.1913 5.3869 4.8546 3.9372 4.7171 5.7314 6.5133 6.1166 1.5055 0.8373 -0.0344 -0.8575 -3.424 -4.924 -3.304 -1.8842 -4.114 -5.734 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 8 9 9 10 11 16 16 18 19 20 21 25 25 26 27 28 30 32 24 26 10 11 27 24 31 29 33 18 19 20 22 21 22 27 29 28 30 31 32 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 644 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BC1800000000000000000000000000001600000003C58B100000000005801FC00001D00180000000C08C11E143FD0B7C81000A203346764009284293182A019D8203864988868A2C0D9D194A408689802C8C8271080800E00008040000200000001008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(4-methyl-1-piperazinyl)-3-(trifluoromethyl)phenyl]-4-(3-pyrazolo[1,5-b]pyridazinyl)-2-pyrimidinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(4-methylpiperazino)-3-(trifluoromethyl)phenyl]-(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H21F3N8/c1-31-9-11-32(12-10-31)20-5-4-15(13-17(20)22(23,24)25)29-21-26-8-6-18(30-21)16-14-28-33-19(16)3-2-7-27-33/h2-8,13-14H,9-12H2,1H3,(H,26,29,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZOTNSCLLJKXGSD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 454.18412719 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H21F3N8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 454.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN(CC1)C2=C(C=C(C=C2)NC3=NC=CC(=N3)C4=C5C=CC=NN5N=C4)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN(CC1)C2=C(C=C(C=C2)NC3=NC=CC(=N3)C4=C5C=CC=NN5N=C4)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 74.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 454.18412719 33 0 0 0 0 0 0 0 1 3