70850212 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 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 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 11 12 12 13 13 15 15 15 16 16 16 17 17 18 19 20 20 21 21 22 24 24 25 26 26 27 27 28 28 29 30 30 30 31 31 31 32 32 32 25 22 30 23 31 12 13 14 9 15 42 14 17 14 18 18 24 50 10 11 33 12 34 35 13 36 37 38 39 40 41 16 43 44 45 46 47 19 20 19 21 22 48 23 49 23 25 26 27 28 51 29 52 29 53 32 54 55 56 57 58 59 60 61 62 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 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 6.3981 2.868 2.868 8.1301 10.7282 6.3981 7.2641 6.3981 9.8622 9.8622 8.9962 8.9962 8.1301 7.2641 10.7282 11.5942 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 10.3991 10.0742 10.4728 9.3947 8.5976 8.5976 9.3947 7.9181 7.5195 11.2651 10.5161 10.1176 11.9042 12.1312 11.2842 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 1.0241 -1.0241 1 2.5 1 -0.5 -2 2 1 2.5 0.5 2 0.5 3.5 4 0.5 -1 -0.5 1.0347 -1.0347 0.5208 -0.5208 -2.5 -3.5 -2 -4 -2.5 -3.5 2.0241 -0.5275 -4 1.69 0.4174 1.1077 2.975 2.975 0.0251 0.0251 2.5826 1.8923 2.19 4.0826 3.3923 3.4631 4.31 4.5369 1.6546 -1.6546 -2.31 -1.38 -4.62 -2.19 2.0218 2.6441 2.0265 0.0106 -0.2196 -1.0656 -4.5369 -4.31 -3.4631 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 17 17 18 19 20 21 22 24 24 25 26 27 28 14 17 14 18 19 20 19 21 22 23 23 25 26 27 28 29 29 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 579 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB1000000000000000000000000000000000000003C7881000000000000B1F400001F00100000000C2CC19E0E33F6F7C81400A003266264008288292122A00998A03EEC988D2EE2C4F9DB84342A6ED01BCAE827B0D0130E28400102000240005080020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(ethylamino)-1-piperidyl]-N-(2-fluoro-4-methyl-phenyl)-6,7-dimethoxy-quinazolin-4-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(ethylamino)-1-piperidinyl]-N-(2-fluoro-4-methylphenyl)-6,7-dimethoxy-4-quinazolinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(ethylamino)piperidin-1-yl]-<I>N</I>-(2-fluoro-4-methylphenyl)-6,7-dimethoxyquinazolin-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(ethylamino)piperidin-1-yl]-N-(2-fluoro-4-methylphenyl)-6,7-dimethoxyquinazolin-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(ethylamino)piperidin-1-yl]-N-(2-fluoranyl-4-methyl-phenyl)-6,7-dimethoxy-quinazolin-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl-[1-[4-(2-fluoro-4-methyl-anilino)-6,7-dimethoxy-quinazolin-2-yl]-4-piperidyl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H30FN5O2/c1-5-26-16-8-10-30(11-9-16)24-28-20-14-22(32-4)21(31-3)13-17(20)23(29-24)27-19-7-6-15(2)12-18(19)25/h6-7,12-14,16,26H,5,8-11H2,1-4H3,(H,27,28,29) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IOJDXTPYXWAEPE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 439.23835338 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H30FN5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 439.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCNC1CCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)NC4=C(C=C(C=C4)C)F)OC)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCNC1CCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)NC4=C(C=C(C=C4)C)F)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 71.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 439.23835338 32 0 0 0 0 0 0 0 1 -1