69890869 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 53 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 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 10 11 11 11 12 12 15 15 16 16 17 17 19 19 20 21 21 22 23 25 25 25 26 26 26 22 23 25 24 26 9 10 14 13 20 14 16 14 18 18 37 38 11 27 28 12 29 30 13 31 32 13 15 19 33 17 21 18 22 20 34 35 23 36 24 24 39 40 41 42 43 44 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 2 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 4.6497 2.868 2.868 8.1301 10.7561 6.3981 7.2641 6.3981 8.1301 8.9962 8.9962 9.8622 9.8622 7.2641 10.7561 5.532 5.532 6.3981 11.6622 11.6622 4.6381 4.6381 3.732 3.732 2.8718 2 7.9181 7.5195 8.5976 9.3947 9.3947 8.5976 10.7489 12.1979 12.1979 4.6453 6.935 5.8611 3.4918 2.8742 2.2518 2.3079 1.4619 1.6921 -2.1469 0.9118 -1.1365 0.8877 2.4223 0.8877 -0.6123 -2.1123 1.8877 0.3877 2.3877 0.8877 1.8877 0.3877 0.353 0.3877 -0.6123 -1.1123 0.8669 1.9085 0.9223 -1.147 0.4085 -0.6331 1.9118 -0.6398 2.4703 1.78 -0.0873 -0.0873 2.8626 2.8626 -0.267 0.5548 2.2205 1.5423 -2.4223 -2.4223 1.9094 2.5318 1.9142 -0.1017 -0.3319 -1.178 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 12 12 15 16 16 17 17 19 21 22 23 13 20 14 16 14 18 13 15 19 17 21 18 22 20 23 24 24 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 487 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0000002000000000000000000000000000000003C58B1000000000000B1FC00001E00300000000C0CC39E063FF6F7481400A003366764008288293122A009D8203EEC988D2EE2C4F9DB84342A6EC01BCAE827B0D0130E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-5-iodo-6,7-dimethoxy-quinazolin-4-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-5-iodo-6,7-dimethoxy-4-quinazolinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(7,8-dihydro-5<I>H</I>-1,6-naphthyridin-6-yl)-5-iodo-6,7-dimethoxyquinazolin-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-5-iodo-6,7-dimethoxyquinazolin-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-5-iodanyl-6,7-dimethoxy-quinazolin-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-5-iodo-6,7-dimethoxy-quinazolin-4-yl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H18IN5O2/c1-25-13-8-12-14(15(19)16(13)26-2)17(20)23-18(22-12)24-7-5-11-10(9-24)4-3-6-21-11/h3-4,6,8H,5,7,9H2,1-2H3,(H2,20,22,23) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QGZMEPWNLSBSCW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 463.05052 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H18IN5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 463.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C(=C2C(=C1)N=C(N=C2N)N3CCC4=C(C3)C=CC=N4)I)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C(=C2C(=C1)N=C(N=C2N)N3CCC4=C(C3)C=CC=N4)I)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 86.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 463.05052 26 0 0 0 0 0 0 0 1 -1