59507699 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 16 8 7 7 7 7 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 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 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 20 20 20 21 21 21 22 22 23 23 25 27 28 28 29 30 30 32 25 26 22 23 20 21 24 19 26 26 27 58 24 27 24 28 31 33 32 33 31 61 62 33 63 64 13 14 15 34 16 35 36 17 37 38 18 39 40 19 41 42 43 44 45 46 47 48 25 22 49 50 23 51 52 53 54 55 56 57 29 29 30 59 31 32 60 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 2 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 1 1 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 8.6466 10.3312 8.5991 7.8376 6.8671 7.7331 6.8671 3.403 4.269 4.269 2.5369 10.6238 10.217 11.6183 10.036 9.2225 12.025 10.4427 8.8158 8.5991 9.4651 9.4651 10.3312 7.7331 9.3158 7.7331 6.8671 6.001 6.001 5.135 4.269 5.135 3.403 10.0072 10.1738 10.8186 11.575 12.2199 9.522 9.6053 9.2658 8.6209 12.5914 12.2772 11.4586 11.0091 10.6949 9.8763 7.9885 8.3871 9.8637 9.0666 9.0666 9.8637 10.9417 10.5432 9.9324 6.3301 5.4641 5.672 3.732 4.8059 2.5369 2 -0.025 -4.1183 -3.1183 1.3762 -0.1183 -1.6183 -3.1183 -3.1183 -4.6183 -1.6183 -4.6183 3.5158 2.6022 3.6203 4.3248 2.4977 4.5338 5.2383 1.5841 -4.1183 -2.6183 -4.6183 -3.1183 -2.6183 0.7181 0.3817 -1.1183 -2.6183 -1.6183 -3.1183 -2.6183 -4.1183 -4.1183 3.4509 1.9837 2.4522 3.0018 3.4703 4.6715 3.8788 3.1162 2.6477 4.2816 5.1002 4.786 4.9861 5.8047 5.4905 -4.0106 -4.7009 -2.1434 -2.1434 -5.0933 -5.0933 -3.226 -2.5357 0.6533 0.1917 -1.3083 -4.4283 -1.3083 -1.3083 -5.2383 -4.3083 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 6 6 7 7 8 8 9 9 19 27 28 30 30 25 26 19 26 24 27 24 28 31 33 32 33 25 29 29 31 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 580 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BE0004000000000000000000000000001600000002C58B000000000000001F800001E04100000000D08E5DE06BFB197C81408A4033667640082F0A9710AB901D8343864988A28A2E0D9C1872408689002D8C8271080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[6-[[4-(3-ethylpentyl)thiazol-2-yl]amino]-2-morpholino-pyrimidin-4-yl]pyrimidine-2,4-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[6-[[4-(3-ethylpentyl)-2-thiazolyl]amino]-2-(4-morpholinyl)-4-pyrimidinyl]pyrimidine-2,4-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[6-[[4-(3-ethylpentyl)-1,3-thiazol-2-yl]amino]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[6-[[4-(3-ethylpentyl)-1,3-thiazol-2-yl]amino]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[6-[[4-(3-ethylpentyl)-1,3-thiazol-2-yl]amino]-2-morpholin-4-yl-pyrimidin-4-yl]pyrimidine-2,4-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [6-(2,4-diaminopyrimidin-5-yl)-2-morpholino-pyrimidin-4-yl]-[4-(3-ethylpentyl)thiazol-2-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H31N9OS/c1-3-14(4-2)5-6-15-13-33-22(26-15)29-18-11-17(16-12-25-20(24)30-19(16)23)27-21(28-18)31-7-9-32-10-8-31/h11-14H,3-10H2,1-2H3,(H4,23,24,25,30)(H,26,27,28,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XVEQATSRMDUXTR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 469.23722782 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H31N9OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 469.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(CC)CCC1=CSC(=N1)NC2=NC(=NC(=C2)C3=CN=C(N=C3N)N)N4CCOCC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(CC)CCC1=CSC(=N1)NC2=NC(=NC(=C2)C3=CN=C(N=C3N)N)N4CCOCC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 169 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 469.23722782 33 0 0 0 0 0 0 0 1 -1