16038120 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 17 16 8 8 8 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 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 1 1 1 1 2 2 2 2 3 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 23 24 24 25 25 26 27 27 30 30 30 31 31 31 32 32 33 34 34 34 35 35 35 36 37 37 38 38 39 40 41 41 42 39 4 5 31 32 26 30 13 18 19 16 17 22 20 21 23 28 29 66 29 36 29 40 33 36 77 14 15 43 16 44 45 17 46 47 48 49 50 51 20 52 53 21 54 55 56 57 58 59 24 25 60 61 62 26 63 27 64 28 28 65 67 68 69 34 35 70 33 37 38 71 72 73 74 75 76 39 41 78 42 79 40 81 42 80 82 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 8.0622 9.7942 2.866 10.7942 8.7942 4.5981 4.5981 4.5981 4.5981 6.3301 5.4641 8.0622 4.5981 3.732 5.4641 3.732 5.4641 3.732 5.4641 3.732 5.4641 4.5981 4.5981 3.732 5.4641 3.732 5.4641 4.5981 5.4641 2 9.7942 9.7942 8.9282 10.6603 8.9282 7.1962 10.6603 8.9282 7.1962 6.3301 10.6603 9.7942 5.135 3.1215 3.52 5.6762 6.0747 3.52 3.1215 6.0747 5.6762 3.52 3.1215 6.0747 5.6762 3.1215 3.52 5.6762 6.0747 3.9781 4.5981 5.2181 3.1951 6.001 6.001 4.0611 1.69 1.4631 2.31 9.2573 10.3503 11.1972 10.9703 8.6182 8.3913 9.2382 8.0622 11.1972 8.3913 11.1972 6.3301 9.7942 6 3 3 3 3 -3 -0 -5 4 4 5.5 4 -2 -1.5 -1.5 -0.5 -0.5 -3.5 -3.5 -4.5 -4.5 1 -6 1.5 1.5 2.5 2.5 3 4.5 2.5 2 4 4.5 1.5 1.5 4.5 4.5 5.5 5.5 6 5.5 6 -2.31 -1.3923 -2.0826 -2.0826 -1.3923 0.0826 -0.6077 -0.6077 0.0826 -2.9174 -3.6077 -3.6077 -2.9174 -4.3923 -5.0826 -5.0826 -4.3923 -6 -6.62 -6 1.19 1.19 2.81 4.31 3.0369 2.19 1.9631 2.31 0.9631 1.19 2.0369 2.0369 1.19 0.9631 3.38 4.19 5.81 5.81 6.62 6.62 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 11 22 22 24 25 26 27 32 32 33 36 37 38 39 41 29 36 29 40 24 25 26 27 28 28 33 37 38 39 41 42 40 42 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 940 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB0004400000000000000000000000000000000003C78B102000000000001D000001E0610000000082EC5D226BFF797C8140AA00036676470C28829312BB009D83C2F6C988E6EE2E4F9DBD534286ED01BF8E8279050030000008002000011000001000400002200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-chloro-N4-(2-isopropylsulfonylphenyl)-N2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)-1-piperidyl]phenyl]pyrimidine-2,4-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-chloro-N2-[2-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-chloro-2-<I>N</I>-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-<I>N</I>-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-chloranyl-N2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N4-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-chloro-4-(2-isopropylsulfonylanilino)pyrimidin-2-yl]-[2-methoxy-4-[4-(4-methylpiperazino)piperidino]phenyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C30H40ClN7O3S/c1-21(2)42(39,40)28-8-6-5-7-26(28)33-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)41-4)37-13-11-22(12-14-37)38-17-15-36(3)16-18-38/h5-10,19-22H,11-18H2,1-4H3,(H2,32,33,34,35) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QQWUGDVOUVUTOY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 613.2601870 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H40ClN7O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 614.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4CCC(CC4)N5CCN(CC5)C)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4CCC(CC4)N5CCN(CC5)C)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 111 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 613.2601870 42 0 0 0 0 0 0 0 1 -1