68501648 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 17 17 17 9 8 8 8 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 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 3 4 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 22 22 23 23 24 24 24 25 25 25 27 27 27 28 28 29 30 31 31 32 32 33 35 35 36 37 37 38 38 38 39 39 40 40 41 41 41 42 79 80 36 21 33 38 34 41 14 20 24 15 21 25 22 23 26 26 28 26 29 29 35 69 16 21 43 17 18 44 19 45 46 22 47 48 23 49 50 20 51 52 53 54 55 56 57 58 27 59 60 61 62 63 64 65 66 30 31 30 32 33 67 34 68 34 36 37 39 40 70 71 72 73 42 74 42 75 76 77 78 1 1 1 1 2 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 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 2 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 14 8 16 21 43 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 11.4098 0 8.6178 7.9457 11.4098 4.4155 4.4155 13.2463 12.2758 9.6777 7.9457 8.8117 7.9457 13.1418 11.4098 14.0554 11.4098 10.5437 14.7245 14.2245 12.2758 10.5437 9.6777 12.5032 13.1418 8.8117 12.7111 7.0796 7.9457 7.0796 6.1857 6.1857 5.2796 5.2796 8.8117 8.8117 9.6777 4.4194 9.6777 10.5437 3.5476 10.5437 12.6218 11.9467 13.7454 14.5569 11.6218 12.0203 10.9423 10.1452 15.1393 15.2261 14.7909 14.0329 10.1452 10.9423 9.4657 9.0671 11.9283 12.1746 12.8318 13.6787 13.4518 13.3176 12.84 12.1047 6.1929 6.1929 7.4087 9.6777 5.0394 4.4218 3.7994 9.6777 11.0807 3.8555 3.0095 3.2397 1 9.6178 0.62 6.9389 13.8777 0.62 8.62 5.6442 3.5958 9.6145 7.12 5.62 5.62 4.12 2.62 8.62 6.62 8.2133 5.62 7.12 8.9564 9.8224 8.12 5.12 6.62 10.2837 6.62 5.12 11.2618 5.12 3.62 4.12 5.6547 3.5853 5.1408 4.0992 2.12 1.12 2.62 6.6441 0.62 2.12 4.0925 1.12 8.9577 6.31 7.6763 7.8488 5.0374 5.7277 7.595 7.595 8.4957 9.3208 10.0746 10.4121 4.645 4.645 7.2026 6.5123 10.5159 9.7579 6.0831 6.31 7.1569 11.1329 11.8683 11.3907 6.2746 2.9654 2.31 3.24 6.6418 7.2641 6.6465 0 2.43 4.6306 4.4004 3.5544 6.9389 13.8777 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 12 14 28 28 29 30 31 32 33 35 35 36 37 39 40 26 28 26 29 21 30 31 30 32 33 34 34 36 37 39 40 42 42 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 838 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB1000600000000000000000000000001600000003C7881000000000000B1F400001F02100000000C2EC19E2E33F6F7C81400A803277274008288292127A0099821BEEE988D6EF2C5FBFB94342A6ED61BCAE827B8D1130E20404102000240004080820400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[1-[4-(4-chloro-2-fluoro-anilino)-6,7-dimethoxy-quinazolin-2-yl]-4-piperidyl]-1-ethyl-N-methyl-pyrrolidine-2-carboxamide;dihydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxy-2-quinazolinyl]-4-piperidinyl]-1-ethyl-N-methyl-2-pyrrolidinecarboxamide;dihydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-<I>N</I>-[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]-1-ethyl-<I>N</I>-methylpyrrolidine-2-carboxamide;dihydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]-1-ethyl-N-methylpyrrolidine-2-carboxamide;dihydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[1-[4-[(4-chloranyl-2-fluoranyl-phenyl)amino]-6,7-dimethoxy-quinazolin-2-yl]piperidin-4-yl]-1-ethyl-N-methyl-pyrrolidine-2-carboxamide;dihydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[1-[4-(4-chloro-2-fluoro-anilino)-6,7-dimethoxy-quinazolin-2-yl]-4-piperidyl]-1-ethyl-N-methyl-pyrrolidine-2-carboxamide;dihydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H36ClFN6O3.2ClH/c1-5-36-12-6-7-24(36)28(38)35(2)19-10-13-37(14-11-19)29-33-23-17-26(40-4)25(39-3)16-20(23)27(34-29)32-22-9-8-18(30)15-21(22)31;;/h8-9,15-17,19,24H,5-7,10-14H2,1-4H3,(H,32,33,34);2*1H/t24-;;/m0../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OPFSXNVICMLXTC-ASMAMLKCSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 642.205500 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H38Cl3FN6O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 644.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1CCCC1C(=O)N(C)C2CCN(CC2)C3=NC4=CC(=C(C=C4C(=N3)NC5=C(C=C(C=C5)Cl)F)OC)OC.Cl.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1CCC[C@H]1C(=O)N(C)C2CCN(CC2)C3=NC4=CC(=C(C=C4C(=N3)NC5=C(C=C(C=C5)Cl)F)OC)OC.Cl.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 642.205500 42 1 1 0 0 0 0 0 3 -1