68863342 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 35 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 6 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 8 8 8 10 10 10 11 12 12 12 13 13 14 15 15 16 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 27 27 28 29 29 29 30 30 30 26 16 29 17 30 9 10 33 9 14 11 14 18 27 9 11 13 12 31 32 15 18 34 35 16 36 19 17 37 17 20 21 22 25 38 23 39 24 40 26 41 26 42 28 43 28 44 45 46 47 48 49 50 51 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 2 1 2 1 1 1 2 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 10.7282 2.868 2.868 6.3981 7.2641 6.3981 8.1301 5.532 6.3981 7.2641 5.532 7.2641 4.6381 7.2641 4.6381 3.732 3.732 8.1301 8.1301 8.9962 8.1301 8.9962 8.9962 9.8622 9.8622 9.8622 8.9962 9.8622 2 2.8718 7.8747 7.4762 5.8611 6.6535 7.052 4.6453 4.6453 8.9962 7.5932 8.9962 8.9962 10.3991 10.3991 8.9962 10.3991 2.3079 1.4619 1.6921 3.4918 2.8742 2.2518 4 0.4758 2.5242 -0.5 1 2.5 -3.5 1 0.5 -1 2 -2 0.4653 2 2.5347 0.9792 2.0208 -2.5 2.5 -2 3.5 2 4 2.5 -2.5 3.5 -4 -3.5 0.9725 3.5241 -1.1077 -0.4174 -0.81 -1.8923 -2.5826 -0.1546 3.1546 -1.38 3.81 1.38 4.62 2.19 -2.19 -4.62 -3.81 1.5106 1.2804 0.4344 3.5218 4.1441 3.5265 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 8 8 8 11 13 15 16 18 19 19 20 21 22 23 24 25 27 9 14 11 14 18 27 9 11 13 15 16 17 17 20 21 22 25 23 24 26 26 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 519 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000010000000000000000000000000000000003C7881000000000000B1FC00001E0050000001AC0CC19F063FF6F6C81400A003366764008288293122A409D8A03EECB88D2EE2C4F9DB84342A6ED01BCAEA37B0D0130E22400102000240004480020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-bromophenyl)-6,7-dimethoxy-N-[2-(2-pyridyl)ethyl]quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-bromophenyl)-6,7-dimethoxy-N-[2-(2-pyridinyl)ethyl]-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-bromophenyl)-6,7-dimethoxy-<I>N</I>-(2-pyridin-2-ylethyl)quinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-bromophenyl)-6,7-dimethoxy-N-(2-pyridin-2-ylethyl)quinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-bromophenyl)-6,7-dimethoxy-N-(2-pyridin-2-ylethyl)quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(4-bromophenyl)-6,7-dimethoxy-quinazolin-4-yl]-[2-(2-pyridyl)ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H21BrN4O2/c1-29-20-13-18-19(14-21(20)30-2)27-22(15-6-8-16(24)9-7-15)28-23(18)26-12-10-17-5-3-4-11-25-17/h3-9,11,13-14H,10,12H2,1-2H3,(H,26,27,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WUPOZXUXJFOHFM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 464.08479 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H21BrN4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 465.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Br)NCCC4=CC=CC=N4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Br)NCCC4=CC=CC=N4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 69.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 464.08479 30 0 0 0 0 0 0 0 1 -1