11502243 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 17 16 9 7 7 7 7 7 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 2 2 3 4 4 4 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 17 17 18 18 19 19 21 21 22 22 23 23 25 26 20 26 24 12 13 14 9 16 39 16 25 20 25 27 10 11 28 12 29 30 13 31 32 33 34 35 36 15 37 38 18 19 17 20 21 22 40 23 41 26 42 24 27 24 43 44 1 1 1 1 1 1 1 1 1 1 1 2 2 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 2 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 9.726 8.1424 2.866 3.732 6.3301 5.4641 6.3301 5.4641 5.4641 4.5981 5.4641 3.732 4.5981 2.866 2.866 6.3301 7.1962 3.732 2 7.1962 8.1424 3.732 2 2.866 5.4641 8.726 4.5981 5.4641 4.1996 4.9966 6.0747 5.6762 3.1215 3.52 4.9966 4.1996 2.2554 2.654 6.8671 4.269 1.4631 8.335 1.4631 4.9272 -3.5 -4.3047 4.5 -0 -1.5 -3 -4.5 4 -1 -1.5 0 -1 0.5 0.5 1.5 -2.5 -3 2 2 -4 -2.6953 3 3 3.5 -4 -3.5 3.5 -1.62 -1.975 -1.975 -0.1077 0.5826 -0.8923 -1.5826 0.9749 0.9749 0.6077 -0.0826 -1.19 1.69 1.69 -2.106 3.31 -4.31 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 6 6 7 7 15 15 16 17 17 18 19 21 22 23 20 26 16 25 20 25 18 19 17 20 21 22 23 26 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 552 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 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 00000371E07B81004400000000000000000000000001200000003C588000000000005801FC00001D06100000000C2AC15A2C35B1D7C81008B40622636400A3D0A9710DB849D8B828469888A8A2E1DBD184240C689002E8C82F1080400E00000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]-1-piperidyl]methyl]-2-fluoro-benzonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[[4-[(6-chloro-4-thieno[2,3-d]pyrimidinyl)amino]-1-piperidinyl]methyl]-2-fluorobenzonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-2-fluorobenzonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-2-fluorobenzonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[[4-[(6-chloranylthieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-2-fluoranyl-benzenecarbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidino]methyl]-2-fluoro-benzonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H17ClFN5S/c20-17-8-15-18(23-11-24-19(15)27-17)25-14-3-5-26(6-4-14)10-12-1-2-16(21)13(7-12)9-22/h1-2,7-8,11,14H,3-6,10H2,(H,23,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IENZFHBNCRQMNP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 401.0877226 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H17ClFN5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 401.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC1NC2=C3C=C(SC3=NC=N2)Cl)CC4=CC(=C(C=C4)F)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC1NC2=C3C=C(SC3=NC=N2)Cl)CC4=CC(=C(C=C4)F)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 93.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 401.0877226 27 0 0 0 0 0 0 0 1 -1