70676145 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 17 9 9 9 9 9 9 8 8 8 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 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 1 1 1 1 1 1 2 3 4 5 6 7 8 8 9 10 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 20 21 21 22 22 22 23 23 26 26 26 27 27 27 28 28 29 29 30 30 30 31 31 31 31 33 33 34 34 34 35 35 36 37 37 38 38 38 39 39 39 40 40 41 41 42 42 43 43 45 46 44 45 45 45 46 46 46 23 67 32 37 82 47 83 48 84 47 48 25 26 27 28 29 32 24 36 25 36 33 34 68 21 22 30 49 24 25 23 50 51 24 52 28 53 54 29 55 56 57 58 59 60 61 62 63 32 33 35 64 65 66 37 38 39 40 41 69 70 71 72 73 74 75 76 77 42 78 43 79 44 80 44 81 47 48 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 20 21 22 30 49 1 1 23 8 24 22 52 2 1 31 32 35 33 64 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 10.0011 0 0.366 1.366 7.8614 8.2275 9.2275 12.99 11.7332 5.671 2.5981 10.4595 1.732 9.5935 10.8671 10.8671 10.8671 10.0011 8.2691 12.6794 11.7332 13.263 12.6794 11.7332 10.8671 10.0011 11.7332 10.0011 11.7332 12.99 10.0011 10.8671 9.1351 7.403 10.0011 10.0011 6.537 6.903 7.903 9.1351 10.8671 9.1351 10.8671 10.0011 0.866 8.7275 1.732 9.5935 12.2419 13.7239 13.7239 12.2419 9.3905 9.789 11.9452 12.3437 9.789 9.3905 12.3437 11.9452 13.5794 13.1827 12.4007 9.4642 8.7366 9.5336 13.5967 8.2691 9.4642 6.1385 6.9355 7.44 6.593 6.3661 7.3661 8.213 8.44 8.5982 11.4041 8.5982 11.4041 5.134 3.135 10.9965 11.3831 7.0571 8.4231 6.6911 13.7482 15.1142 13.3821 0.1279 7.3831 6.8831 7.5571 14.2482 9.0571 15.7482 3.8831 5.8831 0.8831 2.3831 7.3831 2.6878 2.3831 1.8831 1.0784 1.3831 2.8831 4.3831 4.3831 5.3831 5.3831 3.6384 7.3831 6.8831 6.8831 6.8831 8.3831 1.3831 6.3831 7.7491 6.0171 8.8831 8.8831 9.8831 9.8831 10.3831 7.5571 14.2482 8.0571 14.7482 3.1272 1.4684 2.2978 0.639 4.4908 3.8005 3.8005 4.4908 5.9657 5.2754 5.2754 5.9657 3.4458 4.2277 3.831 7.6931 6.4082 6.4082 0 8.0031 1.0731 5.9082 5.9082 8.0591 8.2861 7.4391 5.7071 5.4802 6.3271 8.5731 8.5731 10.1931 10.1931 6.5731 7.8671 14.5582 8 8 8 8 6 8 8 5 6 8 8 8 8 8 8 17 17 18 18 20 21 21 23 31 35 35 40 41 42 43 24 36 25 36 30 24 25 8 33 40 41 42 43 44 44 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 765 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 17 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB9C00400000000000000000000000001800000003C588000000000005801C000001F02100800000D9EE19E3637B897C81200A80327F37C048280293105A009D8A1384E988A7E3AC1DFD19474086CD603D8D827B898C28E84000000000000000800000000000000A00009080000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-(4-chlorophenyl)-3-[(2-hydroxy-1,1-dimethyl-ethyl)amino]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-1-piperazinyl]-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-1-propanone;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2-(4-chlorophenyl)-1-[4-[(5<I>R</I>,7<I>R</I>)-7-hydroxy-5-methyl-6,7-dihydro-5<I>H</I>-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-5-methyl-7-oxidanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-[(2-methyl-1-oxidanyl-propan-2-yl)amino]propan-1-one;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-(4-chlorophenyl)-3-[(2-hydroxy-1,1-dimethyl-ethyl)amino]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazino]propan-1-one;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H34ClN5O3.2C2HF3O2/c1-16-12-20(33)22-21(16)23(28-15-27-22)30-8-10-31(11-9-30)24(34)19(13-29-25(2,3)14-32)17-4-6-18(26)7-5-17;2*3-2(4,5)1(6)7/h4-7,15-16,19-20,29,32-33H,8-14H2,1-3H3;2*(H,6,7)/t16-,19-,20-;;/m1../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GXTBWMMYEHRYEG-VISIQVHMSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 715.2207452 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H36ClF6N5O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 716.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC(C2=C1C(=NC=N2)N3CCN(CC3)C(=O)C(CNC(C)(C)CO)C4=CC=C(C=C4)Cl)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]1C[C@H](C2=C1C(=NC=N2)N3CCN(CC3)C(=O)[C@H](CNC(C)(C)CO)C4=CC=C(C=C4)Cl)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 176 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 715.2207452 48 3 3 0 0 0 0 0 3 -1