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83 84 85 86 87 88 89 90 91 92 93 94 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 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 2 1 1 1 2 1 2 2 1 1 1 2 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 1 1 1 1 1 1 1 1 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 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 85 86 87 88 89 90 91 92 93 94 8.1301 2.868 2.868 8.9962 6.3981 11.5942 7.2641 6.3981 8.1301 6.3981 8.1871 9.8052 7.2641 8.1301 7.2641 8.9962 8.1301 9.8622 9.8622 6.3981 10.7282 8.9962 5.532 10.7282 8.9962 5.532 9.8622 4.6381 7.2641 12.4602 11.5942 4.6381 7.2641 3.732 3.732 8.1301 7.2641 8.9962 8.9962 8.4962 9.4962 6.3981 5.532 2 2.8718 7.2641 8.5287 7.7316 6.6535 7.052 9.6067 9.2082 7.7316 8.5287 10.4728 10.0742 5.8611 11.2651 8.4592 9.8622 4.6453 12.1502 12.9972 12.7703 12.2142 11.5942 10.9742 4.6453 7.052 6.6535 8.6671 7.9181 7.5195 7.4762 7.8747 9.2082 9.6067 8.561 7.8897 7.5975 10.1026 9.4313 5.7781 6.3981 7.0181 5.8421 4.9951 5.222 2.3079 1.4619 1.6921 3.4918 2.8742 2.2518 -3.5194 0.4564 2.5047 -2.0194 -0.5194 -3.5194 0.9806 2.4806 2.4806 -5.5194 5.5684 5.5684 -1.0194 -0.5194 -2.0194 -1.0194 -2.5194 -2.5194 -3.5194 0.4806 -4.0194 -4.0194 0.9806 -5.0194 -5.0194 1.9806 -5.5194 0.4459 1.9806 -4.0194 -2.5194 2.5152 -4.0194 0.9598 2.0014 3.4806 -5.0194 3.9806 4.9806 6.5194 6.5194 -6.5194 -5.0194 0.9531 3.5047 -0.3994 -0.0445 -0.0445 -1.9118 -2.602 -1.1271 -0.4368 -2.9944 -2.9944 -2.6271 -1.9368 -0.8294 -5.3294 -5.3294 -6.1394 -0.174 -4.5564 -4.3294 -3.4825 -2.5194 -1.8994 -2.5194 3.1352 -3.4368 -4.1271 2.1706 4.0632 3.3729 -5.602 -4.9118 3.398 4.0882 7.136 6.6483 5.3768 6.6483 7.136 -6.5194 -7.1394 -6.5194 -4.4825 -4.7094 -5.5564 1.4912 1.261 0.415 3.5023 4.1247 3.5071 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 19 19 20 21 22 23 23 24 25 26 28 32 34 20 29 26 29 21 22 23 24 25 26 28 27 27 32 34 35 35 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 903 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FF0000000000000000000000000000001000000003C7881000000000000B1F400001E00100000000C2CE19E0633F6F7C81400A003266264008288292122A00998A03EEC988F6EA2C4F9DB973C2AEED01BDAE827B0D0330E20400102000A40004080020400148000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N2-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-N4-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-piperidyl]-6,7-dimethoxy-quinazoline-2,4-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N2-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-N4-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-piperidinyl]-6,7-dimethoxyquinazoline-2,4-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-<I>N</I>-[2-(4,5-dihydro-1<I>H</I>-imidazol-2-yl)ethyl]-4-<I>N</I>-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxyquinazoline-2,4-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-N-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxyquinazoline-2,4-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N2-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-N4-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-quinazoline-2,4-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3-[2-(dimethylamino)ethoxy]-2-[[4-[[2-[2-(2-imidazolin-2-yl)ethylamino]-6,7-dimethoxy-quinazolin-4-yl]amino]piperidino]methyl]phenyl]-dimethyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C33H49N9O3/c1-40(2)18-19-45-28-9-7-8-27(41(3)4)25(28)22-42-16-11-23(12-17-42)37-32-24-20-29(43-5)30(44-6)21-26(24)38-33(39-32)36-13-10-31-34-14-15-35-31/h7-9,20-21,23H,10-19,22H2,1-6H3,(H,34,35)(H2,36,37,38,39) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QRTMXGRCZFTIMA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 619.39583646 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C33H49N9O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 619.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)CCOC1=CC=CC(=C1CN2CCC(CC2)NC3=NC(=NC4=CC(=C(C=C43)OC)OC)NCCC5=NCCN5)N(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)CCOC1=CC=CC(=C1CN2CCC(CC2)NC3=NC(=NC4=CC(=C(C=C43)OC)OC)NCCC5=NCCN5)N(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 112 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 619.39583646 45 0 0 0 0 0 0 0 1 -1