70850216 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 9 8 8 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 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 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 18 18 19 20 21 21 22 22 23 25 25 26 27 27 28 28 29 29 30 31 31 31 32 32 32 33 33 33 26 23 31 24 32 9 12 40 15 16 17 17 18 17 19 19 25 51 10 11 34 11 35 36 37 38 13 14 39 15 41 42 16 43 44 45 46 47 48 20 21 20 22 23 49 24 50 24 26 27 28 29 52 30 53 30 54 33 55 56 57 58 59 60 61 62 63 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 2 1 2 1 1 1 1 2 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 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 6.3981 2.868 2.868 10.7282 8.1301 6.3981 7.2641 6.3981 10.7282 11.2282 10.2282 9.8622 9.8622 8.9962 8.9962 8.1301 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 8.9962 2.8718 2 9.8622 11.3271 11.8108 11.3359 10.1205 9.6456 10.3991 11.2651 10.0742 10.4728 9.3947 8.5976 8.5976 9.3947 7.9181 7.5195 4.6453 4.6453 5.8611 8.1301 8.1301 9.5331 3.4918 2.8742 2.2518 2.3079 1.4619 1.6921 9.5522 10.3991 10.1722 -4.183 0.8411 -1.2072 2.317 0.817 0.817 -0.683 -2.183 3.317 4.183 4.183 1.817 0.817 2.317 0.317 1.817 0.317 0.317 -1.183 -0.683 0.8516 -1.2177 0.3378 -0.7038 -2.683 -3.683 -2.183 -4.183 -2.683 -3.683 1.8411 -0.7105 -4.183 3.1565 3.971 4.7936 4.7936 3.971 1.507 2.007 0.2344 0.9246 2.7919 2.7919 -0.158 -0.158 2.3996 1.7093 1.4716 -1.8376 -2.493 -1.563 -4.803 -2.373 1.8387 2.4611 1.8435 -0.1724 -0.4026 -1.2486 -4.72 -4.493 -3.6461 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 18 18 19 20 21 22 23 25 25 26 27 28 29 17 18 17 19 20 21 20 22 23 24 24 26 27 28 29 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 632 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 00000371E07BB1000000000000000000000018000000000000003C7881000000000000B1F400001F00100000000C2CC19E0E33F6F7C81400A003266264008288292122A00998A03EEC988D2EE2C4F9DB84342A6ED01BCAE827B0D0130E28400102000240005080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(cyclopropylamino)-1-piperidyl]-N-(2-fluoro-4-methyl-phenyl)-6,7-dimethoxy-quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(cyclopropylamino)-1-piperidinyl]-N-(2-fluoro-4-methylphenyl)-6,7-dimethoxy-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(cyclopropylamino)piperidin-1-yl]-<I>N</I>-(2-fluoro-4-methylphenyl)-6,7-dimethoxyquinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(cyclopropylamino)piperidin-1-yl]-N-(2-fluoro-4-methylphenyl)-6,7-dimethoxyquinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(cyclopropylamino)piperidin-1-yl]-N-(2-fluoranyl-4-methyl-phenyl)-6,7-dimethoxy-quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cyclopropyl-[1-[4-(2-fluoro-4-methyl-anilino)-6,7-dimethoxy-quinazolin-2-yl]-4-piperidyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H30FN5O2/c1-15-4-7-20(19(26)12-15)28-24-18-13-22(32-2)23(33-3)14-21(18)29-25(30-24)31-10-8-17(9-11-31)27-16-5-6-16/h4,7,12-14,16-17,27H,5-6,8-11H2,1-3H3,(H,28,29,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CZGAJKSTBMABIU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 451.23835338 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H30FN5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 451.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(C=C1)NC2=NC(=NC3=CC(=C(C=C32)OC)OC)N4CCC(CC4)NC5CC5)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(C=C1)NC2=NC(=NC3=CC(=C(C=C32)OC)OC)N4CCC(CC4)NC5CC5)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 71.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 451.23835338 33 0 0 0 0 0 0 0 1 -1