3076908 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 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 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 15 16 16 17 17 18 18 20 20 21 21 22 23 23 24 24 25 27 27 27 28 28 28 29 29 29 15 27 25 28 26 29 9 10 13 11 12 14 14 17 14 19 19 44 45 11 30 31 12 32 33 34 35 36 37 15 16 20 21 38 18 23 19 24 22 39 22 40 41 25 42 26 43 26 46 47 48 49 50 51 52 53 54 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 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 11.5942 2.868 2.868 9.8622 8.1301 6.3981 7.2641 6.3981 8.9962 9.8622 8.1301 8.9962 10.7282 7.2641 11.5942 10.7282 5.532 5.532 6.3981 12.4602 11.5942 12.4602 4.6381 4.6381 3.732 3.732 12.4602 2.8718 2 9.3947 8.5976 10.0742 10.4728 7.9181 7.5195 8.5976 9.3947 10.1913 12.9972 11.5942 12.9972 4.6453 4.6453 6.935 5.8611 12.1502 12.9972 12.7703 3.4918 2.8742 2.2518 2.3079 1.4619 1.6921 0.155 0.1792 -1.8692 1.155 0.155 0.155 -1.345 -2.845 1.655 0.155 1.155 -0.345 1.655 -0.345 1.155 2.655 -0.345 -1.345 -1.845 1.655 3.155 2.655 0.1897 -1.8797 -0.3242 -1.3658 -0.345 1.1791 -1.3725 2.13 2.13 -0.4276 0.2627 1.7376 1.0473 -0.8199 -0.8199 2.965 1.345 3.775 2.965 0.8096 -2.4996 -3.155 -3.155 -0.8819 -0.655 0.1919 1.1768 1.7991 1.1815 -0.8344 -1.0646 -1.9106 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 13 13 15 16 17 17 18 18 20 21 23 24 25 14 17 14 19 15 16 20 21 18 23 19 24 22 22 25 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 519 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000000000000000000000000000000000000003C7881000000000000B1F400001E00100000000C0CC19E0633F6F7481400A003266264008288292122A00998203FEC988F6EA2C4F9DB95342A6EC01BDAE827B0D0130E2040010200025000408002040004A000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7-dimethoxy-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7-dimethoxy-2-[4-(2-methoxyphenyl)-1-piperazinyl]-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7-dimethoxy-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7-dimethoxy-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7-dimethoxy-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [6,7-dimethoxy-2-[4-(2-methoxyphenyl)piperazino]quinazolin-4-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H25N5O3/c1-27-17-7-5-4-6-16(17)25-8-10-26(11-9-25)21-23-15-13-19(29-3)18(28-2)12-14(15)20(22)24-21/h4-7,12-13H,8-11H2,1-3H3,(H2,22,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JVELSRINSHMKQQ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 395.19573968 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H25N5O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 395.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=CC=C1N2CCN(CC2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=CC=C1N2CCN(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 2021.10.14 86 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 395.19573968 29 0 0 0 0 0 0 0 1 3