5917798 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 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 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 15 15 15 15 16 16 16 17 17 17 18 18 19 19 20 21 22 22 23 23 24 26 27 27 28 28 30 30 31 2 3 12 14 21 25 11 21 39 18 19 20 20 26 25 26 28 29 12 13 32 33 34 14 35 36 37 38 16 17 40 41 18 42 43 19 44 45 46 47 48 49 22 23 24 25 24 29 50 27 30 51 31 52 31 53 54 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 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 11 6 12 13 32 3 1 23 21 29 24 50 22 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 9.2128 10.0788 9.0049 8.1301 4.666 7.2641 6.3981 4.666 3.8 4.666 8.1301 8.2347 9.0437 9.7128 8.1301 8.1301 7.2641 7.2641 6.3981 5.5321 7.2641 5.5321 6.3981 6.3981 4.666 3.8 2.9061 2.9061 5.5321 2 2 7.6102 7.6147 8.1699 9.5453 8.7337 10.2144 10.1277 6.7272 8.7407 8.3422 8.3422 8.7407 7.6626 6.8656 6.8656 7.6626 6.186 5.7875 6.935 2.9132 2.9132 1.4643 1.4643 -3.3621 -3.8621 -4.3403 -0.1597 -0.1597 -1.6597 2.8403 2.8403 1.3403 -1.1597 -2.1597 -3.1542 -1.753 -2.4961 3.8403 2.8403 4.3403 2.3403 3.8403 2.3403 -0.6597 1.3403 -0.1597 0.8403 0.8403 2.3403 2.875 0.8056 -0.6597 2.3611 1.3195 -2.4974 -3.1542 -3.7708 -1.3886 -1.216 -2.8605 -2.0354 -1.9697 3.7326 4.4229 2.2577 2.948 4.8152 4.8152 1.8653 1.8653 4.4229 3.7326 1.1503 3.4949 0.1857 2.6732 1.0074 8 8 8 8 8 3 8 8 8 8 8 8 8 8 9 9 9 11 20 22 26 27 28 30 20 26 25 26 28 6 22 25 27 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 1110 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 00000371E07BB8004000000000000000000000000001200000002C4080000000000000800000001E04100000000C28C5C004810003C0000AB80623767470E00001200210090881180058888002208900040000001602A881C21000000000000000000000000000000000000000000000000000 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-[4-oxo-2-(1-piperidyl)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-[4-oxo-2-(1-piperidinyl)-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-(4-oxo-2-piperidin-1-ylpyrido[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-(4-oxo-2-piperidin-1-ylpyrido[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-(4-oxidanylidene-2-piperidin-1-yl-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-2-piperidino-pyrido[1,2-a]pyrimidin-3-yl)acrylamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H23N5O4S/c22-13-15(20(27)23-16-7-11-31(29,30)14-16)12-17-19(25-8-3-1-4-9-25)24-18-6-2-5-10-26(18)21(17)28/h2,5-6,10,12,16H,1,3-4,7-9,11,14H2,(H,23,27)/b15-12+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZKQTVQCPZYYYHG-NTCAYCPXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 441.14707541 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H23N5O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 441.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(CC1)C2=C(C(=O)N3C=CC=CC3=N2)C=C(C#N)C(=O)NC4CCS(=O)(=O)C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(CC1)C2=C(C(=O)N3C=CC=CC3=N2)/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 2021.05.07 441.14707541 31 1 0 1 1 1 0 0 1 -1