19063106 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 57 58 59 60 61 62 63 64 65 66 67 68 8 8 8 7 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 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 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 20 20 22 22 23 23 23 24 25 25 26 26 28 28 28 29 29 30 30 31 33 33 33 34 34 34 18 28 31 33 32 34 10 11 14 12 13 16 17 21 23 21 25 21 27 27 61 62 12 35 36 13 37 38 39 40 41 42 15 43 44 17 45 46 18 19 47 48 20 22 49 24 50 24 51 52 53 54 55 26 29 27 30 56 57 58 31 59 32 60 32 63 64 65 66 67 68 1 1 1 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 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 13.3263 2.868 2.868 11.5942 13.3263 8.1301 6.3981 7.2641 6.3981 12.4602 11.5942 13.3263 12.4602 10.7282 9.8622 14.1923 8.9962 14.1923 15.0583 15.0583 7.2641 15.9244 8.1301 15.9244 5.532 5.532 6.3981 13.3263 4.6381 4.6381 3.732 3.732 2.8718 2 12.0617 12.8588 11.3822 10.9836 13.5383 13.9369 12.8588 12.0617 10.3297 11.1267 10.2607 9.4636 8.5976 9.3947 15.0583 15.0583 16.4613 8.7501 8.1301 7.5101 16.4613 13.9463 13.3263 12.7063 4.6453 4.6453 6.935 5.8611 3.4918 2.8742 2.2518 2.3079 1.4619 1.6921 2.655 -0.3209 -2.3692 -0.345 0.655 -0.345 -0.345 -1.845 -3.345 -0.845 0.655 -0.345 1.155 -0.845 -0.345 1.155 -0.845 2.155 0.655 2.655 -0.845 1.155 0.655 2.155 -0.845 -1.845 -2.345 3.655 -0.3103 -2.3797 -0.8242 -1.8658 0.6791 -1.8725 -1.32 -1.32 1.2376 0.5473 -0.9276 -0.2373 1.63 1.63 -1.32 -1.32 0.1299 0.1299 -1.32 -1.32 0.035 3.275 0.845 0.655 1.275 0.655 2.465 3.655 4.275 3.655 0.3096 -2.9996 -3.655 -3.655 0.6768 1.2991 0.6815 -1.3344 -1.5646 -2.4106 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 16 16 18 19 20 22 25 25 26 26 29 30 31 21 25 21 27 18 19 20 22 24 24 26 29 27 30 31 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 607 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB0000000000000000000000000000000000000003C7881000000000000B1F400001E00100000000C0CC19E0633F6F7481400A003266264008288292122A00998203FEC988F6EA2C4F9DB95342A6EC01BDAE827B0D0130E2040010200025000408002040004A000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7-dimethoxy-N2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-N2-methyl-quinazoline-2,4-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7-dimethoxy-N2-[3-[4-(2-methoxyphenyl)-1-piperazinyl]propyl]-N2-methylquinazoline-2,4-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7-dimethoxy-2-<I>N</I>-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-<I>N</I>-methylquinazoline-2,4-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7-dimethoxy-2-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-N-methylquinazoline-2,4-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7-dimethoxy-N2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-N2-methyl-quinazoline-2,4-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-amino-6,7-dimethoxy-quinazolin-2-yl)-[3-[4-(2-methoxyphenyl)piperazino]propyl]-methyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H34N6O3/c1-29(25-27-19-17-23(34-4)22(33-3)16-18(19)24(26)28-25)10-7-11-30-12-14-31(15-13-30)20-8-5-6-9-21(20)32-2/h5-6,8-9,16-17H,7,10-15H2,1-4H3,(H2,26,27,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OSOXHYCZKGFUQJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 466.26923897 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H34N6O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 466.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(CCCN1CCN(CC1)C2=CC=CC=C2OC)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(CCCN1CCN(CC1)C2=CC=CC=C2OC)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 89.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 466.26923897 34 0 0 0 0 0 0 0 1 -1