16666441 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 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 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 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 13 15 15 15 16 16 16 17 18 18 20 21 21 22 22 23 23 24 24 25 25 26 27 28 28 29 29 30 30 31 31 32 32 33 14 27 8 9 10 13 14 38 17 19 19 20 19 21 47 11 14 13 34 35 12 15 12 16 17 36 37 39 40 41 42 43 44 18 20 45 46 22 24 23 48 25 27 26 49 26 50 51 28 29 30 31 52 32 53 33 54 33 55 56 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 1 2 1 1 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 45 46 47 48 49 50 51 52 53 54 55 56 3.403 11.2988 4.269 2.5369 7.2988 8.7988 8.7988 4.269 3.403 5.2152 5.2152 5.7988 2.5369 3.403 5.5259 5.5259 6.7988 7.2988 8.2988 8.2988 9.7988 10.2988 11.2988 10.2988 11.7988 11.2988 11.7988 12.7988 13.2988 13.2988 14.2988 14.2988 14.7988 3.8015 3.0044 2.3249 1.9264 2 6.1152 5.7185 4.9366 4.9366 5.7185 6.1152 6.9888 8.6088 8.4888 9.9888 9.9888 12.4188 11.6088 12.9888 12.9888 14.6088 14.6088 15.4188 -2.299 -1.1651 0.201 -0.799 0.567 -0.299 1.433 -0.799 0.701 0.5057 -1.1038 -0.299 0.201 -1.299 1.4562 -2.0543 -0.299 -1.1651 0.567 -1.1651 1.433 0.567 0.567 2.299 1.433 2.299 -0.299 -0.299 -1.1651 0.567 -1.1651 0.567 -0.299 1.1759 1.1759 0.7836 0.0933 -1.109 1.2636 2.0455 1.6488 -2.2469 -2.6436 -1.8617 -1.702 -1.702 1.97 0.0301 2.836 1.433 2.836 -1.702 1.1039 -1.702 1.1039 -0.299 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 5 6 6 8 10 11 17 18 21 21 22 23 24 25 28 28 29 30 31 32 8 10 17 19 19 20 11 12 12 18 20 22 24 23 25 26 26 29 30 31 32 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 711 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371E07BB0000000000000000000000000000001600000003C788100000000005801F400001E00100000000C0CC19E043FD097CC1000A803B57774008280293702A009D8A1B864D88868F2C0DDF1942508689602C8C9A71C89C09E80000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[2-(3-benzoylanilino)pyrimidin-4-yl]-6,8-dimethyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[2-(3-benzoylanilino)-4-pyrimidinyl]-6,8-dimethyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[2-(3-benzoylanilino)pyrimidin-4-yl]-6,8-dimethyl-3,4-dihydro-2<I>H</I>-pyrrolo[1,2-a]pyrazin-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[2-(3-benzoylanilino)pyrimidin-4-yl]-6,8-dimethyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,8-dimethyl-7-[2-[[3-(phenylcarbonyl)phenyl]amino]pyrimidin-4-yl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[2-(3-benzoylanilino)pyrimidin-4-yl]-6,8-dimethyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H23N5O2/c1-16-22(17(2)31-14-13-27-25(33)23(16)31)21-11-12-28-26(30-21)29-20-10-6-9-19(15-20)24(32)18-7-4-3-5-8-18/h3-12,15H,13-14H2,1-2H3,(H,27,33)(H,28,29,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YBRDXRNGPBQOIY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 437.18517499 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H23N5O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 437.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C2C(=O)NCCN2C(=C1C3=NC(=NC=C3)NC4=CC=CC(=C4)C(=O)C5=CC=CC=C5)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C2C(=O)NCCN2C(=C1C3=NC(=NC=C3)NC4=CC=CC(=C4)C(=O)C5=CC=CC=C5)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 88.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 437.18517499 33 0 0 0 0 0 0 0 1 -1