6603603 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 17 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 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 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 20 20 21 22 23 24 24 25 26 27 27 28 28 28 29 29 30 30 31 32 32 32 58 14 22 25 9 10 13 11 12 14 17 21 48 21 26 23 26 11 33 34 12 35 36 37 38 39 40 15 16 20 18 41 19 42 18 19 43 44 45 46 47 22 23 24 25 27 29 28 30 49 32 50 51 31 52 31 53 54 55 56 57 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 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 57 58 5.9877 12.7632 3.1333 9.1584 11.1098 5.2557 5.6607 4.3183 9.4564 9.8361 10.4321 10.8118 8.1828 12.0855 7.8848 7.5051 6.2314 6.9091 6.5294 12.3835 4.9577 3.9423 3.6333 2.6333 2.3243 5.3388 1.9483 6.005 1.3089 0.9278 0.606 5.6924 9.4276 8.8415 9.3142 10.075 10.9541 10.1932 10.8406 11.4267 8.3049 7.6898 6.7243 6.1092 12.9753 12.5682 11.7916 4.8356 2.1467 6.5514 6.3886 1.1241 0.5148 0 5.1035 5.4985 6.2813 6.9877 0 8.3272 6.9291 8.405 8.8434 7.5281 5.8049 4.6055 9.3595 7.6696 9.5787 7.8888 8.1858 9.0626 7.2312 8.9211 7.7473 7.012 8.7019 10.0172 6.5736 6.3413 5.3903 5.3903 6.3413 4.8142 4.6055 4.0685 6.5736 4.8142 5.8049 3.1186 9.9789 9.4387 7.335 7.0975 9.9133 10.1509 7.2695 7.8096 6.7753 9.5129 6.4201 9.1578 9.8324 10.609 10.2019 7.984 4.0181 3.7753 4.5556 7.1654 4.3519 5.9361 3.3125 2.5297 2.9248 0 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 7 7 8 8 13 13 15 16 17 17 21 22 23 24 24 25 27 29 30 22 25 21 26 23 26 15 16 18 19 18 19 22 23 24 25 27 29 30 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 617 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000400000000000000000000000001200000003C788100000000005801FE00001E00100000000C0CC19F0433F6F7C81440A803A77274048288292762A0099821BF6CD88E6EFAC4FDFB973DA8EED61BD8E9E798D9A28E00008000000800000001000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[4-[(2-ethylbenzofuro[3,2-d]pyrimidin-4-yl)amino]phenyl]piperazin-1-yl]ethanone;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[4-[(2-ethyl-4-benzofuro[3,2-d]pyrimidinyl)amino]phenyl]-1-piperazinyl]ethanone;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[4-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]phenyl]piperazin-1-yl]ethanone;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[4-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]phenyl]piperazin-1-yl]ethanone;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[4-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]phenyl]piperazin-1-yl]ethanone;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[4-[(2-ethylbenzofuro[3,2-d]pyrimidin-4-yl)amino]phenyl]piperazino]ethanone;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H25N5O2.ClH/c1-3-21-26-22-19-6-4-5-7-20(19)31-23(22)24(27-21)25-17-8-10-18(11-9-17)29-14-12-28(13-15-29)16(2)30;/h4-11H,3,12-15H2,1-2H3,(H,25,26,27);1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QAKDTHNABCJCEC-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 451.1775028 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H26ClN5O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 451.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=NC2=C(C(=N1)NC3=CC=C(C=C3)N4CCN(CC4)C(=O)C)OC5=CC=CC=C52.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=NC2=C(C(=N1)NC3=CC=C(C=C3)N4CCN(CC4)C(=O)C)OC5=CC=CC=C52.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 74.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 451.1775028 32 0 0 0 0 0 0 0 2 -1