68501953 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 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 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 22 22 22 23 23 23 25 25 26 27 28 28 29 29 30 32 32 33 34 34 35 35 35 36 36 37 37 38 38 38 39 33 21 30 35 31 38 12 21 22 13 20 23 18 19 24 24 25 24 26 26 32 64 14 15 40 16 21 41 18 42 43 19 44 45 17 46 47 20 48 49 50 51 52 53 54 55 56 57 58 59 60 61 27 28 27 29 30 62 31 63 31 33 34 36 37 65 66 67 68 39 69 39 70 71 72 73 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 13 7 16 21 41 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 9.8622 6.3981 9.8622 2.868 2.868 10.7282 11.6988 8.1301 6.3981 7.2641 6.3981 9.8622 11.5942 9.8622 8.9962 12.5078 13.1769 8.9962 8.1301 12.6769 10.7282 11.5942 10.9556 7.2641 5.532 6.3981 5.532 4.6381 4.6381 3.732 3.732 7.2641 7.2641 8.1301 2.8718 8.1301 8.9962 2 8.9962 10.3991 11.0742 10.0742 10.4728 9.3947 8.5976 12.1978 13.0094 13.5918 13.6785 8.5976 9.3947 7.9181 7.5195 13.2433 12.4853 11.2842 12.1312 11.9042 11.3705 10.4949 10.5407 4.6453 4.6453 5.8611 8.1301 3.4918 2.8742 2.2518 8.1301 9.5331 2.3079 1.4619 1.6921 -4.8318 -4.8318 3.1682 0.1923 -1.856 1.6682 4.1627 0.1682 0.1682 -1.3318 -2.8318 1.1682 3.1682 0.1682 1.6682 2.7614 3.5046 -0.3318 1.1682 4.3706 2.6682 1.1682 4.8318 -0.3318 -0.3318 -1.8318 -1.3318 0.2028 -1.8665 -0.311 -1.3526 -3.3318 -4.3318 -2.8318 1.1923 -4.8318 -3.3318 -1.3593 -4.3318 0.8582 3.5058 -0.4144 0.2758 2.1431 2.1431 2.2245 2.397 3.0438 3.869 -0.8068 -0.8068 1.7508 1.0605 4.6228 4.9603 0.6312 0.8582 1.7051 5.2926 5.2467 4.3711 0.8228 -2.4864 -3.1418 -2.2118 1.1899 1.8123 1.1947 -5.4518 -3.0218 -0.8212 -1.0514 -1.8974 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 13 25 25 26 27 28 29 30 32 32 33 34 36 37 24 25 24 26 21 27 28 27 29 30 31 31 33 34 36 37 39 39 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 1 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 00000371F07BB1000400000000000000000000000001600000003C7881000000000000B1F400001F02100000000C2EC19E2E33F6F7C81400A803277274008288292127A0099821BEEE988D6EF2C5FBFB94342A6ED61BCAE827B8D1130E20404102000240004080820400048000000000000000 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 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 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 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 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 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 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H34ClFN6O3/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)/t23-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YKXPBDYMSAWGMY-QHCPKHFHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 556.2364948 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H34ClFN6O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 557.1 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 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 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 2021.05.07 556.2364948 39 1 1 0 0 0 0 0 1 -1