5850203 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 56 57 58 59 60 16 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 11 12 12 13 13 13 14 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 22 22 23 24 24 25 27 28 28 29 29 30 30 31 33 33 33 2 3 12 15 23 26 18 19 21 11 23 50 21 27 26 27 29 32 12 13 34 35 36 15 37 38 16 17 20 39 40 41 18 42 43 19 44 45 46 47 48 49 51 52 53 22 24 26 25 25 54 32 28 30 33 31 55 31 56 57 58 59 60 2 2 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 3 1 1 1 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 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 11 7 12 13 34 3 1 24 22 54 25 32 23 2 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 56 57 58 59 60 9.7128 10.5788 10.456 8.1301 4.666 6.3981 7.2641 4.666 3.8 4.666 8.1301 9.0437 8.2347 8.1301 9.2128 8.1301 7.2641 7.2641 6.3981 8.9962 5.5321 5.5321 7.2641 6.3981 6.3981 4.666 3.8 2.9061 2.9061 2 2 5.5321 2.9176 7.6102 9.5453 8.7337 7.6147 8.1699 8.1301 9.0212 9.7792 8.3422 8.7407 7.6626 6.8656 6.8656 7.6626 6.186 5.7875 6.7272 9.3062 9.5331 8.6862 6.935 2.9132 1.4643 1.4643 3.5376 2.9248 2.2977 -2.9852 -3.4852 -2.3161 -0.6488 -0.6488 2.3512 -2.1488 2.3512 0.8512 -1.6488 -2.6488 -2.242 -3.6433 3.3512 -3.8512 2.3512 3.8512 1.8512 3.3512 3.8512 1.8512 0.8512 -1.1488 0.3512 -0.6488 0.3512 1.8512 2.3859 0.3166 1.872 0.8304 -1.1488 3.3858 -2.9865 -1.8776 -1.7051 -3.6433 -4.2599 3.9712 -4.4409 -4.1034 1.7686 2.4589 4.3262 4.3262 1.3763 1.3763 3.9338 3.2436 -2.4588 3.3143 4.1612 4.3882 0.6612 -0.3034 2.1841 0.5183 3.3786 4.0058 3.393 8 8 8 8 8 3 8 8 8 8 8 8 8 8 9 9 9 11 21 22 27 28 29 30 21 27 26 27 29 7 22 26 28 30 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1180 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB8004000000000000000000000000001200000002C4080000000000000800000001E04100000000D28C5C004830003C0000AB80623767470E00001200210090881280058888002208900040000001602A881C21000000A00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[9-methyl-2-(4-methyl-1-piperidyl)-4-oxo-pyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-2-cyano-N-(1,1-dioxo-3-thiolanyl)-3-[9-methyl-2-(4-methyl-1-piperidinyl)-4-oxo-3-pyrido[1,2-a]pyrimidinyl]-2-propenamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>E</I>)-2-cyano-<I>N</I>-(1,1-dioxothiolan-3-yl)-3-[9-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[9-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-N-[1,1-bis(oxidanylidene)thiolan-3-yl]-2-cyano-3-[9-methyl-2-(4-methylpiperidin-1-yl)-4-oxidanylidene-pyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-2-cyano-N-(1,1-diketothiolan-3-yl)-3-[4-keto-9-methyl-2-(4-methylpiperidino)pyrido[1,2-a]pyrimidin-3-yl]acrylamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H27N5O4S/c1-15-5-9-27(10-6-15)21-19(23(30)28-8-3-4-16(2)20(28)26-21)12-17(13-24)22(29)25-18-7-11-33(31,32)14-18/h3-4,8,12,15,18H,5-7,9-11,14H2,1-2H3,(H,25,29)/b17-12+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WISICRYVALTLSE-SFQUDFHCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 469.17837553 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H27N5O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 469.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CCN(CC1)C2=C(C(=O)N3C=CC=C(C3=N2)C)C=C(C#N)C(=O)NC4CCS(=O)(=O)C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CCN(CC1)C2=C(C(=O)N3C=CC=C(C3=N2)C)/C=C(\C#N)/C(=O)NC4CCS(=O)(=O)C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 131 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 469.17837553 33 1 0 1 1 1 0 0 1 -1