68501952 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 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 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 21 21 22 22 24 24 24 25 25 25 27 27 28 29 30 30 31 31 32 34 34 35 36 36 37 37 37 38 38 39 39 40 40 40 41 76 77 35 23 32 37 33 40 14 23 24 15 22 25 20 21 26 26 27 26 28 28 34 66 16 17 42 18 23 43 20 44 45 21 46 47 19 48 49 22 50 51 52 53 54 55 56 57 58 59 60 61 62 63 29 30 29 31 32 64 33 65 33 35 36 38 39 67 68 69 70 41 71 41 72 73 74 75 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 2 1 2 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 15 9 18 23 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 11.41 0 8.618 7.9459 11.41 4.4158 4.4158 12.276 13.2466 9.6779 7.9459 8.8119 7.9459 11.41 13.142 11.41 10.544 14.0556 14.7247 10.544 9.6779 14.2247 12.276 13.142 12.5034 8.8119 7.0798 7.9459 7.0798 6.1859 6.1859 5.2798 5.2798 8.8119 8.8119 9.6779 4.4196 9.6779 10.544 3.5478 10.544 11.9469 12.6221 11.622 12.0206 10.9425 10.1454 13.7456 14.5572 15.1396 15.2263 10.1454 10.9425 9.4659 9.0674 14.7911 14.0331 12.832 13.679 13.452 12.9183 12.0427 12.0886 6.1931 6.1931 7.4089 9.6779 5.0396 4.422 3.7996 9.6779 11.0809 3.8557 3.0097 3.2399 1 9.618 0.62 6.377 12.7541 0.62 8.62 5.6442 3.5958 7.12 9.6145 5.62 5.62 4.12 2.62 6.62 8.62 5.62 7.12 8.2133 8.9564 5.12 6.62 9.8224 8.12 6.62 10.2837 5.12 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 6.31 8.9577 5.0374 5.7277 7.595 7.595 7.6763 7.8488 8.4957 9.3208 4.645 4.645 7.2026 6.5123 10.0746 10.4121 6.0831 6.31 7.1569 10.7444 10.6985 9.8229 6.2746 2.9654 2.31 3.24 6.6418 7.2641 6.6465 0 2.43 4.6306 4.4004 3.5544 6.377 12.7541 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 12 15 27 27 28 29 30 31 32 34 34 35 36 38 39 26 27 26 28 23 29 30 29 31 32 33 33 35 36 38 39 41 41 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 822 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 7 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]-N,1-dimethyl-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]-N,1-dimethyl-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]-<I>N</I>,1-dimethylpyrrolidine-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]-N,1-dimethylpyrrolidine-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]-N,1-dimethyl-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]-N,1-dimethyl-pyrrolidine-2-carboxamide;dihydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H34ClFN6O3.2ClH/c1-34-11-5-6-23(34)27(37)35(2)18-9-12-36(13-10-18)28-32-22-16-25(39-4)24(38-3)15-19(22)26(33-28)31-21-8-7-17(29)14-20(21)30;;/h7-8,14-16,18,23H,5-6,9-13H2,1-4H3,(H,31,32,33);2*1H/t23-;;/m0../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 USXXBSQDKSNEMM-IFUPQEAVSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 628.189850 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H36Cl3FN6O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 630.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCCC1C(=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 CN1CCC[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 2021.05.07 628.189850 41 1 1 0 0 0 0 0 3 -1