69738383 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 8 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 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 9 9 10 10 11 11 11 12 12 13 13 14 15 16 16 17 17 18 22 22 23 24 25 25 26 26 26 27 28 29 29 29 30 30 30 31 31 31 18 29 19 30 27 31 10 21 34 15 23 20 21 21 24 20 44 45 13 14 23 12 16 14 15 22 17 26 20 24 32 25 18 33 19 35 19 27 36 37 38 28 39 40 41 42 28 43 46 47 48 49 50 51 52 53 54 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 2 1 1 2 1 1 2 1 1 1 1 1 1 2 2 1 1 1 2 1 1 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 14.1923 14.1923 2.868 10.7282 6.3981 8.9962 9.8622 7.2641 7.2641 11.5942 5.532 11.5942 8.1301 6.3981 5.532 12.4602 12.4602 13.3263 13.3263 8.1301 9.8622 4.6381 7.2641 8.9962 4.6381 10.7282 3.732 3.732 14.1923 14.1923 2 6.3981 12.4602 10.7282 12.4602 4.6453 7.801 8.9962 4.6453 10.4182 10.1913 11.0382 3.1963 7.2641 6.7272 14.8123 14.1923 13.5723 13.5723 14.1923 14.8123 1.6921 1.4619 2.3079 1.2673 -0.7327 -0.2085 1.2673 -2.2327 1.2673 -0.2327 1.2673 -0.7327 0.7673 -0.7327 -0.2327 -0.2327 -0.2327 -1.7327 1.2673 -0.7327 0.7673 -0.2327 0.7673 0.7673 -0.198 -1.7327 -0.7327 -2.2673 -0.7327 -0.7119 -1.7535 2.2673 -1.7327 -0.7052 0.3873 1.8873 1.8873 -1.3527 0.422 -2.0427 -1.3527 -2.8873 -0.1957 -1.0427 -1.2696 -2.0656 1.8873 0.9573 2.2673 2.8873 2.2673 -1.7327 -2.3527 -1.7327 -0.1671 -1.0131 -1.2433 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 9 9 10 10 11 11 11 12 13 13 15 16 17 18 22 25 27 15 23 20 21 21 24 14 23 12 16 14 15 22 17 20 24 25 18 19 19 27 28 28 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 569 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0000000000000000000000000000000000000003C7881000000000000B1FC00001E00100000000C0CC19E063FF6F6C81400A003366764008288293122A009D8203EEC988D2EE2C4F9DB84342A6ED01BCAE827B0D0F30EA0400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N2-(4,5-dimethoxy-2-methyl-phenyl)-5-(6-methoxy-3-quinolyl)pyrimidine-2,4-diamine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N2-(4,5-dimethoxy-2-methylphenyl)-5-(6-methoxy-3-quinolinyl)pyrimidine-2,4-diamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-<I>N</I>-(4,5-dimethoxy-2-methylphenyl)-5-(6-methoxyquinolin-3-yl)pyrimidine-2,4-diamine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-N-(4,5-dimethoxy-2-methylphenyl)-5-(6-methoxyquinolin-3-yl)pyrimidine-2,4-diamine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N2-(4,5-dimethoxy-2-methyl-phenyl)-5-(6-methoxyquinolin-3-yl)pyrimidine-2,4-diamine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-amino-5-(6-methoxy-3-quinolyl)pyrimidin-2-yl]-(4,5-dimethoxy-2-methyl-phenyl)amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H23N5O3/c1-13-7-20(30-3)21(31-4)10-19(13)27-23-26-12-17(22(24)28-23)15-8-14-9-16(29-2)5-6-18(14)25-11-15/h5-12H,1-4H3,(H3,24,26,27,28) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZEPRFJMWDOEZKO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 417.18008961 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H23N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 417.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=C(C=C1NC2=NC=C(C(=N2)N)C3=CN=C4C=CC(=CC4=C3)OC)OC)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=C(C=C1NC2=NC=C(C(=N2)N)C3=CN=C4C=CC(=CC4=C3)OC)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 417.18008961 31 0 0 0 0 0 0 0 1 -1