24794524 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 9 9 8 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 4 4 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 15 16 16 17 17 18 19 19 20 21 22 22 23 23 24 24 25 25 26 26 28 29 29 30 30 31 31 32 27 28 21 5 12 13 14 43 15 17 19 14 15 14 20 10 11 33 34 12 35 36 13 37 38 39 40 41 42 16 18 20 18 21 44 22 23 45 24 25 46 26 47 28 29 27 48 27 49 30 31 50 32 51 32 52 53 1 1 2 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 1 2 2 1 1 2 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 2 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 9.385 11.726 10.226 3.732 4.5981 8.1424 6.3301 5.4641 2 2.866 2 3.732 2.866 5.4641 7.1962 7.1962 8.726 8.1424 8.453 6.3301 9.726 7.7852 9.4315 10.226 8.0958 9.7422 9.0744 11.226 9.726 11.726 10.226 11.226 1.788 1.3894 3.2646 2.4675 1.3894 1.788 4.3426 3.9441 2.4675 3.2646 4.5981 8.335 6.3301 7.1785 9.8456 7.6818 10.3489 9.106 12.346 9.916 11.536 -3.6024 1.0044 0.1383 0.5044 0.0044 0.1996 0.0044 1.5044 1.5044 2.0044 0.5044 1.5044 0.0044 0.5044 0.5044 1.5044 1.0044 1.8091 -0.7509 2.0044 1.0044 -1.4952 -0.9571 1.8704 -2.4457 -1.9076 -2.6519 1.8704 2.7364 2.7364 3.6024 3.6024 2.087 1.3967 2.4793 2.4793 0.612 -0.0782 1.3967 2.087 -0.4706 -0.4706 -0.6156 2.3984 2.6244 -1.3673 -0.4956 -2.9072 -2.0355 2.7364 2.7364 4.1394 4.1394 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 8 15 16 16 17 19 19 22 23 24 24 25 26 28 29 30 31 15 17 14 15 14 20 16 18 20 18 22 23 25 26 28 29 27 27 30 31 32 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 640 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA1800000000000000000000000000001600000003C788100000000005801FC00001F00180000000C0CC19F0C3DF0DF6E1000A803B67764008280293702A01DF821B864D88828F2C0DDF1842508688002C8C9A71889C08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-fluorophenyl)-[7-(4-fluorophenyl)-2-(1-piperidylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-fluorophenyl)-[7-(4-fluorophenyl)-2-(1-piperidinylamino)-6-pyrrolo[2,3-d]pyrimidinyl]methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-fluorophenyl)-[7-(4-fluorophenyl)-2-(piperidin-1-ylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-fluorophenyl)-[7-(4-fluorophenyl)-2-(piperidin-1-ylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-fluorophenyl)-[7-(4-fluorophenyl)-2-(piperidin-1-ylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-fluorophenyl)-[7-(4-fluorophenyl)-2-(piperidinoamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H21F2N5O/c25-17-8-10-18(11-9-17)31-21(22(32)19-6-2-3-7-20(19)26)14-16-15-27-24(28-23(16)31)29-30-12-4-1-5-13-30/h2-3,6-11,14-15H,1,4-5,12-13H2,(H,27,28,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RUBBBFKKVVLSDA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 433.17141663 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H21F2N5O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 433.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(CC1)NC2=NC=C3C=C(N(C3=N2)C4=CC=C(C=C4)F)C(=O)C5=CC=CC=C5F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(CC1)NC2=NC=C3C=C(N(C3=N2)C4=CC=C(C=C4)F)C(=O)C5=CC=CC=C5F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 63 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 433.17141663 32 0 0 0 0 0 0 0 1 -1