70000576 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 8 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 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 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 11 11 12 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 23 23 24 24 24 25 26 26 26 27 27 27 28 28 29 29 30 30 30 31 31 32 12 23 13 24 19 30 10 15 35 9 16 10 16 25 31 9 10 11 14 12 33 13 14 34 17 20 19 18 36 21 25 37 38 22 39 22 40 41 26 42 43 27 44 45 28 46 47 48 49 50 51 29 52 32 53 54 55 56 32 57 58 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 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 3.732 3.732 8.9942 7.2622 7.2622 8.1282 9.8602 6.3961 6.3961 7.2622 5.5022 4.5961 4.5961 5.5022 8.1282 8.1282 8.1282 8.9942 8.9942 8.9942 9.8602 9.8602 2.8641 3.7359 8.9942 2 2.8718 8.1282 8.1282 9.8602 9.8602 8.9942 5.5094 5.5094 6.7252 7.5912 9.2063 9.6048 8.9942 10.3972 10.3972 3.2608 2.4637 4.346 3.9502 1.6879 1.4643 2.3121 3.1839 2.3361 2.5597 7.5912 7.5912 10.1702 10.3972 9.5502 10.3972 8.9942 1.2121 3.2604 4.2363 0.2363 3.2363 1.7363 -3.2637 1.7363 2.7363 1.2363 1.2016 1.7154 2.7571 3.2709 -0.2637 2.7363 -1.2637 -1.7637 3.2363 0.2363 -1.2637 -0.2637 1.7088 4.2604 -2.7637 1.2054 4.7637 -3.2637 -4.2637 4.7363 -4.2637 -4.7637 0.5816 3.8909 -0.0737 -1.5737 2.6536 3.3439 0.8563 -1.5737 0.0463 2.1852 2.1822 4.1504 4.8422 1.7412 0.8934 0.6697 5.2995 5.0758 4.228 -2.9537 -4.5737 4.1993 5.0463 5.2732 -4.5737 -5.3837 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 9 11 12 13 15 15 17 18 20 21 25 28 29 31 9 16 10 16 25 31 9 10 11 14 12 13 14 17 20 18 21 22 22 28 29 32 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 553 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0000000000000000000000000000000000000003C7881000000000000B1FC00001E00100000000C0CE19F063FF6F6C81400A003366764048288293122A009D8203EEC988F2EE2C4F9DB873C2AEED01BDAE827B0D0D30E20400142000240004080028400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-diethoxy-2-(methoxymethyl)-N-[3-(2-pyridyl)phenyl]quinazolin-4-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-diethoxy-2-(methoxymethyl)-N-[3-(2-pyridinyl)phenyl]-4-quinazolinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-diethoxy-2-(methoxymethyl)-<I>N</I>-(3-pyridin-2-ylphenyl)quinazolin-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-diethoxy-2-(methoxymethyl)-N-(3-pyridin-2-ylphenyl)quinazolin-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-diethoxy-2-(methoxymethyl)-N-(3-pyridin-2-ylphenyl)quinazolin-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [6,7-diethoxy-2-(methoxymethyl)quinazolin-4-yl]-[3-(2-pyridyl)phenyl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C25H26N4O3/c1-4-31-22-14-19-21(15-23(22)32-5-2)28-24(16-30-3)29-25(19)27-18-10-8-9-17(13-18)20-11-6-7-12-26-20/h6-15H,4-5,16H2,1-3H3,(H,27,28,29) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NTDCDJVCYFLICS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.20049070 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C25H26N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=C(C=C2C(=C1)C(=NC(=N2)COC)NC3=CC=CC(=C3)C4=CC=CC=N4)OCC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=C(C=C2C(=C1)C(=NC(=N2)COC)NC3=CC=CC(=C3)C4=CC=CC=N4)OCC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 78.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.20049070 32 0 0 0 0 0 0 0 1 -1