68510566 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 17 9 8 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 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 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 20 22 22 23 23 23 24 26 26 26 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 35 21 24 32 37 33 40 13 21 23 14 22 24 18 19 25 25 27 25 28 28 34 66 15 16 42 17 21 43 18 44 45 19 46 47 20 48 49 50 51 52 53 22 54 55 56 57 58 59 60 26 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 2 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 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 17 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 9.8622 6.3981 9.8622 10.0046 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 8.9962 8.1301 13.1769 10.7282 12.6769 11.5942 10.9556 7.2641 11.1635 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 8.5976 9.3947 7.9181 7.5195 13.5918 13.6785 13.2433 12.4853 11.2842 12.1312 11.9042 11.77 11.2924 10.5571 4.6453 4.6453 5.8611 8.1301 3.4918 2.8742 2.2518 8.1301 9.5331 2.3079 1.4619 1.6921 -5.3209 -5.3209 2.6791 4.0337 -0.2968 -2.345 1.1791 3.6736 -0.3209 -0.3209 -1.8209 -3.3209 0.6791 2.6791 -0.3209 1.1791 2.2724 -0.8209 0.6791 3.0155 2.1791 3.8815 0.6791 4.3428 -0.8209 5.3209 -0.8209 -2.3209 -1.8209 -0.2862 -2.3556 -0.8001 -1.8417 -3.8209 -4.8209 -3.3209 0.7032 -5.3209 -3.8209 -1.8484 -4.8209 0.3691 3.0168 -0.9035 -0.2132 1.654 1.654 1.7354 1.9079 -1.2958 -1.2958 1.2617 0.5714 2.5548 3.3799 4.1337 4.4712 0.1422 0.3691 1.216 5.192 5.9274 5.4498 0.3337 -2.9755 -3.6309 -2.7009 0.7009 1.3232 0.7056 -5.9409 -3.5109 -1.3103 -1.5405 -2.3865 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 11 14 27 27 28 29 30 31 32 34 34 35 36 38 39 25 27 25 28 21 29 30 29 31 32 33 33 35 36 38 39 41 41 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 913 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 00000371F07BB9000400000000000000000000000001600000003C7881000000000000B1F400001F02100000000C2EC19E2E33F6F7C81400A803277274008288292127A0099821BEEE988D6EF2C5FBFB94342A6ED61BCAE827B8D1130E20404102000240004080820400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-1-acetyl-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)-1-acetyl-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>)-1-acetyl-<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)-1-acetyl-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]-1-ethanoyl-N-methyl-pyrrolidine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-1-acetyl-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/C29H34ClFN6O4/c1-17(38)37-11-5-6-24(37)28(39)35(2)19-9-12-36(13-10-19)29-33-23-16-26(41-4)25(40-3)15-20(23)27(34-29)32-22-8-7-18(30)14-21(22)31/h7-8,14-16,19,24H,5-6,9-13H2,1-4H3,(H,32,33,34)/t24-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AGVMLUNBXKSDRT-DEOSSOPVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 584.2314094 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H34ClFN6O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 585.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)N1CCCC1C(=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 CC(=O)N1CCC[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 2021.05.07 100 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 584.2314094 41 1 1 0 0 0 0 0 1 -1