68501649 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 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 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 20 20 21 21 22 22 22 23 23 23 25 25 25 26 26 27 28 29 29 30 30 31 33 33 34 35 35 36 36 36 37 37 38 38 39 39 39 40 34 19 31 36 32 39 12 18 22 13 19 23 20 21 24 24 26 24 27 27 33 67 14 19 41 15 16 42 17 43 44 20 45 46 21 47 48 18 49 50 51 52 53 54 55 56 25 57 58 59 60 61 62 63 64 28 29 28 30 31 65 32 66 32 34 35 37 38 68 69 70 71 40 72 40 73 74 75 76 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 12 6 14 19 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 74 75 76 9.8622 6.3981 9.8622 2.868 2.868 11.6988 10.7282 8.1301 6.3981 7.2641 6.3981 11.5942 9.8622 12.5078 9.8622 8.9962 13.1769 12.6769 10.7282 8.9962 8.1301 10.9556 11.5942 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 11.0742 10.3991 12.1978 13.0094 10.0742 10.4728 9.3947 8.5976 13.5918 13.6785 13.2433 12.4853 8.5976 9.3947 7.9181 7.5195 10.3808 10.6271 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 -0.2968 -2.345 3.6736 1.1791 -0.3209 -0.3209 -1.8209 -3.3209 2.6791 0.6791 2.2724 -0.3209 1.1791 3.0155 3.8815 2.1791 -0.8209 0.6791 4.3428 0.6791 -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 3.0168 0.3691 1.7354 1.9079 -0.9035 -0.2132 1.654 1.654 2.5548 3.3799 4.1337 4.4712 -1.2958 -1.2958 1.2617 0.5714 4.575 3.817 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 9 9 10 10 12 26 26 27 28 29 30 31 33 33 34 35 37 38 24 26 24 27 19 28 29 28 30 31 32 32 34 35 37 38 40 40 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 1 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 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]-1-ethyl-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]-1-ethyl-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]-1-ethyl-<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]-1-ethyl-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-ethyl-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]-1-ethyl-N-methyl-pyrrolidine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H36ClFN6O3/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)/t24-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DKDUXIXDFHBNCH-DEOSSOPVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 570.2521449 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H36ClFN6O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 571.1 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 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 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 2021.05.07 570.2521449 40 1 1 0 0 0 0 0 1 -1