70454721 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 8 8 7 7 7 7 7 7 7 7 7 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 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 13 13 13 14 14 14 15 15 16 16 18 18 18 19 20 20 21 21 23 23 24 24 25 27 27 27 28 28 28 25 27 26 28 12 13 14 15 16 17 8 12 18 12 19 12 37 38 19 39 17 20 17 22 22 46 47 15 29 30 16 31 32 33 34 35 36 40 41 42 43 21 23 22 24 25 44 26 45 26 48 49 50 51 52 53 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 12 3 5 6 7 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 2 2 8.9942 7.2622 10.8384 9.3602 10.0682 10.9429 5.5301 6.3961 5.5301 9.8602 8.1282 8.9942 7.2622 8.1282 6.3961 11.5815 10.0294 4.6641 4.6641 5.5301 3.7702 3.7702 2.8641 2.8641 2.0038 2.0038 8.5267 7.7297 9.2063 9.6048 7.0501 6.6516 7.7297 8.5267 10.6578 9.6074 11.4799 11.1667 12.0423 11.9964 9.9005 3.7773 3.7773 6.0671 4.9932 2.6238 2.0062 1.3839 1.3839 2.0062 2.6238 0.1246 -1.9237 1.1004 0.1004 1.8083 2.4664 0.6223 2.8028 0.1004 -1.3996 -2.8996 1.6004 1.6004 0.1004 1.1004 -0.3996 -0.3996 1.1392 3.2096 -0.3996 -1.3996 -1.8996 0.1351 -1.9342 -0.3788 -1.4204 1.1246 -2.9237 2.0754 2.0754 -0.4822 0.2081 1.683 0.9928 -0.8745 -0.8745 0.4307 0.2074 3.1128 0.6784 0.7243 1.6 3.816 0.755 -2.5542 -3.2096 -3.2096 1.1222 1.7446 1.1269 -2.9261 -3.5437 -2.9213 8 8 8 8 3 8 8 8 8 8 8 8 9 9 10 10 12 20 20 21 21 23 24 25 17 20 17 22 7 21 23 22 24 25 26 26 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 573 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BF0000000000000000000000000000001000000003C5880000000000000B1F000001E00180000000C0CC19E0633F6F76A1400A003266364008288292122A005B8A03EEC988D6EA2C4F8DB94342A7EC01BCAE827B0D0130E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(3-amino-2-methyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-6,7-dimethoxy-quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(3-amino-2-methyl-1H-1,2,4-triazol-3-yl)-1-piperazinyl]-6,7-dimethoxy-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(3-amino-2-methyl-1<I>H</I>-1,2,4-triazol-3-yl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(3-amino-2-methyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(3-azanyl-2-methyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-6,7-dimethoxy-quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazino]-2-methyl-1H-1,2,4-triazol-3-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H25N9O2/c1-24-17(19,20-10-21-24)26-6-4-25(5-7-26)16-22-12-9-14(28-3)13(27-2)8-11(12)15(18)23-16/h8-10H,4-7,19H2,1-3H3,(H,20,21)(H2,18,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NOEBCWITLIXAKA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 387.21312107 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H25N9O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 387.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C(N=CN1)(N)N2CCN(CC2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C(N=CN1)(N)N2CCN(CC2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 130 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 387.21312107 28 1 0 1 0 0 0 0 1 -1