24989968 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 55 9 9 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 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 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 17 18 18 19 19 20 21 21 22 23 24 25 26 26 27 27 28 28 29 30 30 31 31 32 32 33 33 24 25 34 23 7 11 12 13 14 15 16 43 17 19 21 16 17 16 22 13 35 36 14 37 38 39 40 41 42 44 45 46 18 20 22 20 23 47 24 25 48 26 27 28 30 31 29 49 29 50 51 32 52 33 53 34 54 34 55 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 2 1 2 1 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 55 7.6727 11.2481 12.592 11.458 4.5981 2.866 5.4641 9.0084 7.1962 6.3301 4.5981 3.732 3.732 2.866 2 6.3301 8.0622 8.0622 9.592 9.0084 9.3191 7.1962 10.592 8.6512 10.2976 11.092 8.9619 10.6082 9.9404 10.592 12.092 11.092 12.592 12.092 5.2087 4.8101 3.3335 4.1306 4.1306 3.3335 2.2554 2.654 5.4641 2.31 1.4631 1.69 9.201 7.1962 8.5478 11.2149 10.133 9.972 12.402 10.782 13.212 -2.1972 -1.5547 3.5602 -0.4039 -0.4039 0.5961 -0.9039 -0.7086 -0.9039 0.5961 0.5961 -0.9039 1.0961 -0.4039 1.0961 -0.4039 -0.4039 0.5961 0.0961 0.9008 -1.6592 1.0961 0.0961 -2.4035 -1.8654 0.9621 -3.354 -2.8159 -3.5602 1.8282 0.9621 2.6942 1.8282 2.6942 0.4884 1.1787 -1.3788 -1.3788 1.571 1.571 -0.2962 -0.9865 -1.5239 1.633 1.4061 0.5592 1.4902 1.7161 -3.8154 -2.9438 -4.1495 1.8282 0.4252 3.2311 1.8282 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 17 18 18 19 21 21 24 25 26 26 27 28 30 31 32 33 17 19 16 17 16 22 18 20 22 20 24 25 27 28 30 31 29 29 32 33 34 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 692 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BA1800000000000000000000000000001600000003C788100000000005801FC00001F00180000000C0CC19F0C3FF0DF6E1000A803B67764008280293702A01DF821B864D88868F2C0DDF1942508688002C8C9A71889C08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [7-(2,6-difluorophenyl)-2-[(4-methylpiperazin-1-yl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [7-(2,6-difluorophenyl)-2-[(4-methyl-1-piperazinyl)amino]-6-pyrrolo[2,3-d]pyrimidinyl]-(4-fluorophenyl)methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [7-(2,6-difluorophenyl)-2-[(4-methylpiperazin-1-yl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [7-(2,6-difluorophenyl)-2-[(4-methylpiperazin-1-yl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [7-[2,6-bis(fluoranyl)phenyl]-2-[(4-methylpiperazin-1-yl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [7-(2,6-difluorophenyl)-2-[(4-methylpiperazino)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H21F3N6O/c1-31-9-11-32(12-10-31)30-24-28-14-16-13-20(22(34)15-5-7-17(25)8-6-15)33(23(16)29-24)21-18(26)3-2-4-19(21)27/h2-8,13-14H,9-12H2,1H3,(H,28,29,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ANBPFEYFWSLPDJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 466.17289380 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H21F3N6O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 466.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN(CC1)NC2=NC=C3C=C(N(C3=N2)C4=C(C=CC=C4F)F)C(=O)C5=CC=C(C=C5)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN(CC1)NC2=NC=C3C=C(N(C3=N2)C4=C(C=CC=C4F)F)C(=O)C5=CC=C(C=C5)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 466.17289380 34 0 0 0 0 0 0 0 1 -1