68504999 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 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 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 16 16 17 17 17 18 18 18 20 20 20 21 21 22 22 22 24 24 25 26 27 27 28 28 29 31 31 32 33 33 34 34 35 35 36 36 36 37 37 37 38 32 19 29 36 30 37 12 19 22 15 16 23 17 21 55 23 24 23 25 25 31 61 13 14 39 15 40 41 16 42 43 44 45 46 47 18 19 48 20 49 50 21 51 52 53 54 56 57 58 26 27 26 28 29 59 30 60 30 32 33 34 35 62 38 63 38 64 65 66 67 68 69 70 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 2 1 2 1 1 1 1 2 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 17 8 18 19 48 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 9.8622 6.3981 9.8622 2.868 2.868 10.7282 8.1301 11.6988 6.3981 7.2641 6.3981 9.8622 9.8622 8.9962 8.9962 8.1301 11.5942 12.5078 10.7282 13.1769 12.6769 11.5942 7.2641 5.532 6.3981 5.532 4.6381 4.6381 3.732 3.732 7.2641 7.2641 8.1301 8.1301 8.9962 2.8718 2 8.9962 10.3991 10.0742 10.4728 9.3947 8.5976 8.5976 9.3947 7.9181 7.5195 11.0742 12.1978 13.0094 13.5918 13.6785 13.2433 12.4853 11.238 11.2842 12.1312 11.9042 4.6453 4.6453 5.8611 8.1301 8.1301 9.5331 3.4918 2.8742 2.2518 2.3079 1.4619 1.6921 -4.7047 -4.7047 3.2953 0.3195 -1.7288 1.7953 0.2953 4.2898 0.2953 -1.2047 -2.7047 1.2953 0.2953 1.7953 -0.2047 1.2953 3.2953 2.8886 2.7953 3.6317 4.4977 1.2953 -0.2047 -0.2047 -1.7047 -1.2047 0.33 -1.7394 -0.1839 -1.2255 -3.2047 -4.2047 -2.7047 -4.7047 -3.2047 1.3194 -1.2322 -4.2047 0.9853 -0.2873 0.403 2.2703 2.2703 -0.6796 -0.6796 1.8779 1.1877 3.633 2.3516 2.5241 3.171 3.9961 4.7499 5.0874 4.7047 0.7584 0.9853 1.8322 0.9499 -2.3593 -3.0147 -2.0847 -5.3247 -2.8947 1.3171 1.9394 1.3218 -0.6941 -0.9243 -1.7703 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 17 24 24 25 26 27 28 29 31 31 32 33 34 35 23 24 23 25 19 26 27 26 28 29 30 30 32 33 34 35 38 38 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 792 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 2 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 00000371F07BB1000400000000000000000000000001600000003C7881000000000000B1F400001F02100000000C2EC19E2E33F6F7C81400A803277274008288292127A00998A1BEEE988D6EF2C5FBFB94342A6ED61BCAE827B8D1130E20404102000240004080820400048000000000000000 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-methyl-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-methyl-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>-methylpyrrolidine-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-methylpyrrolidine-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-methyl-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-methyl-pyrrolidine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H32ClFN6O3/c1-34(26(36)21-5-4-10-30-21)17-8-11-35(12-9-17)27-32-22-15-24(38-3)23(37-2)14-18(22)25(33-27)31-20-7-6-16(28)13-19(20)29/h6-7,13-15,17,21,30H,4-5,8-12H2,1-3H3,(H,31,32,33)/t21-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WEQOJZXISUCIHX-NRFANRHFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 542.2208448 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H32ClFN6O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 543.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C1CCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)NC4=C(C=C(C=C4)Cl)F)OC)OC)C(=O)C5CCCN5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C1CCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)NC4=C(C=C(C=C4)Cl)F)OC)OC)C(=O)[C@@H]5CCCN5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 91.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 542.2208448 38 1 1 0 0 0 0 0 1 -1