69899886 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 53 17 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 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 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 20 20 21 21 22 22 25 26 26 27 27 28 28 29 30 30 31 29 56 15 18 16 19 10 11 12 13 14 17 23 25 24 26 50 24 25 13 32 33 14 34 35 15 36 37 38 39 40 41 16 42 43 44 45 46 47 19 20 21 22 48 23 49 23 24 51 27 28 29 52 30 53 31 31 54 55 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 15 3 12 16 42 3 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 12.7523 5.8762 5.7801 5.7801 3.142 1.4061 9.3 9.2884 10.2061 2.2779 3.1381 4.0099 1.4099 2.2702 4.874 4.874 0.5381 6.674 6.674 7.54 7.54 8.4061 8.4061 9.3 10.2061 10.1486 11.0204 10.1371 11.8806 10.9973 11.869 2.6782 1.8812 3.3479 3.7491 4.4103 3.6132 1.2001 0.7989 1.8698 2.6669 4.8776 4.2632 4.665 0.2302 0 0.8461 7.54 7.54 8.748 10.7418 11.0275 9.5966 10.9901 12.4023 6.8762 3.6946 8.3189 2.6547 0.5853 2.1475 1.1542 0.5853 3.6546 2.1408 2.6508 1.1475 2.6441 2.1542 0.6508 2.1408 1.0992 0.6575 2.12 1.12 2.62 0.62 2.12 1.12 2.6547 1.0992 4.1646 3.6746 5.1645 4.1846 5.6745 5.1845 3.1242 3.1273 0.5641 1.2528 3.1176 3.1206 2.7376 2.0489 0.1774 0.1744 2.7608 1.2053 0.5155 1.1956 0.3496 0.1194 3.24 0 3.9584 0.7871 3.0547 5.4683 6.2944 5.5007 8.3189 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 9 9 15 18 18 19 20 21 22 22 26 26 27 28 29 30 23 25 24 25 12 19 20 21 22 23 23 24 27 28 29 30 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 564 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0000402000000000000000000000000000000003C7891020000000000B1F400001E00300000000C1CE39E0637F6F7C81400A003266364008288293122A009D8203EEC988F6EE2C4F9DB973C2AEED01BDAE827B0D0130E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-iodophenyl)-7-[(4-methylpiperazin-1-yl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine;hydrochloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-iodophenyl)-7-[(4-methyl-1-piperazinyl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine;hydrochloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-(3-iodophenyl)-7-[(4-methylpiperazin-1-yl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine;hydrochloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-iodophenyl)-7-[(4-methylpiperazin-1-yl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine;hydrochloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-iodanylphenyl)-7-[(4-methylpiperazin-1-yl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine;hydrochloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3-iodophenyl)-[7-[(4-methylpiperazino)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-yl]amine;hydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H24IN5O2.ClH/c1-27-5-7-28(8-6-27)12-17-13-29-20-11-19-18(10-21(20)30-17)22(25-14-24-19)26-16-4-2-3-15(23)9-16;/h2-4,9-11,14,17H,5-8,12-13H2,1H3,(H,24,25,26);1H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AQUZVJPWGMLXEV-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 553.07415 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H25ClIN5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 553.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN1CCN(CC1)CC2COC3=C(O2)C=C4C(=C3)N=CN=C4NC5=CC(=CC=C5)I.Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN1CCN(CC1)CC2COC3=C(O2)C=C4C(=C3)N=CN=C4NC5=CC(=CC=C5)I.Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 62.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 553.07415 31 1 0 1 0 0 0 0 2 -1