68722946 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 9 8 8 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 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 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 14 15 15 16 17 17 18 18 19 19 19 20 22 22 23 23 24 24 25 25 26 26 27 27 27 28 28 28 29 20 27 21 28 11 12 13 13 14 13 16 14 19 40 9 10 30 31 11 32 33 12 34 35 36 37 38 39 15 16 17 18 20 41 21 42 22 43 44 21 23 24 25 45 26 46 29 47 29 48 49 50 51 52 53 54 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 2 1 1 1 2 1 2 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 7.2641 2.868 2.868 8.1301 7.2641 6.3981 6.3981 9.8622 9.8622 8.9962 8.9962 8.1301 7.2641 6.3981 5.532 5.532 4.6381 4.6381 7.2641 3.732 3.732 7.2641 8.1301 6.3981 8.1301 6.3981 2 2.8718 7.2641 10.4728 10.0742 10.0742 10.4728 9.3947 8.5976 8.5976 9.3947 7.9181 7.5195 5.8611 4.6453 4.6453 7.8747 7.4762 8.6671 5.8611 8.6671 5.8611 2.3079 1.4619 1.6921 3.4918 2.8742 2.2518 -4.5 0.9758 3.0242 3 1.5 3 -0 4 3 4.5 2.5 4 2.5 1 1.5 2.5 0.9653 3.0347 -0.5 1.4792 2.5208 -1.5 -2 -2 -3 -3 1.4725 4.0241 -3.5 3.8923 4.5826 2.4174 3.1077 4.975 4.975 2.025 2.025 4.5826 3.8923 -0.31 0.3454 3.6546 -0.6077 0.0826 -1.69 -1.69 -3.31 -3.31 2.0106 1.7804 0.9344 4.0218 4.6441 4.0265 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 14 15 15 16 17 18 20 22 22 23 24 25 26 13 14 13 16 15 16 17 18 20 21 21 23 24 25 26 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 499 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB1000000000000000000000000000000000000003C7881000000000000B1F400001F00100000000C0CC19E0E33F6F7C81400A003266264008288292122A00998A03EEC988D2EA2C4F9DB84342A6EC01BCAE827B0D0130E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-2-(1-piperidyl)quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-2-(1-piperidinyl)-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[(4-fluorophenyl)methyl]-6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-2-piperidin-1-yl-quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6,7-dimethoxy-2-piperidino-quinazolin-4-yl)-(4-fluorobenzyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H25FN4O2/c1-28-19-12-17-18(13-20(19)29-2)25-22(27-10-4-3-5-11-27)26-21(17)24-14-15-6-8-16(23)9-7-15/h6-9,12-13H,3-5,10-11,14H2,1-2H3,(H,24,25,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UTUIDCBDUPPROQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 396.19615422 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H25FN4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 396.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCCCC3)NCC4=CC=C(C=C4)F)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCCCC3)NCC4=CC=C(C=C4)F)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 59.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 396.19615422 29 0 0 0 0 0 0 0 1 -1