58808920 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 69 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 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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 16 16 17 17 18 19 19 20 21 22 22 22 23 23 24 24 24 25 26 26 27 27 28 28 29 29 30 31 31 31 32 32 32 33 33 33 21 33 8 9 12 10 11 13 15 18 15 20 18 22 50 26 31 32 10 34 35 11 36 37 38 39 40 41 14 42 43 15 44 45 16 17 21 46 23 47 19 20 27 28 25 24 48 49 25 53 26 51 52 54 55 56 29 57 30 58 30 59 60 61 62 63 64 65 66 67 68 69 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 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 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 11.5942 8.9962 7.2641 5.5321 4.666 4.666 6.3981 8.1301 8.9962 7.2641 8.1301 9.8622 6.3981 10.7282 5.5321 10.7282 11.5942 4.666 3.8 3.8 11.5942 5.5321 12.4603 5.5321 12.4603 6.3981 2.9061 2.9061 2 2 7.2641 5.5321 12.4603 7.7316 8.5287 9.6067 9.2082 6.6535 7.0521 8.5287 7.7316 9.4637 10.2607 6.7966 5.9996 10.1913 11.5942 6.1426 5.7441 4.1291 4.9215 5.32 12.9972 12.9972 7.0087 6.6101 2.9132 2.9132 1.4643 1.4643 6.9541 7.801 7.5741 5.2221 4.9951 5.8421 12.7703 12.9972 12.1503 3.5 1 2 1 2.5 -0.5 -3.5 0.5 2 1 2.5 0.5 2.5 1 2 2 0.5 0.5 1 2 2.5 -1 1 -2 2 -2.5 0.4653 2.5347 0.9792 2.0208 -4 -4 4 0.0251 0.0251 1.8923 2.5826 1.1077 0.4174 2.975 2.975 0.0251 0.0251 2.975 2.975 2.31 -0.12 -1.1077 -0.4174 -0.81 -1.8923 -2.5826 0.69 2.31 -2.6077 -1.9174 -0.1546 3.1546 0.6671 2.3329 -4.5369 -4.31 -3.4631 -3.4631 -4.31 -4.5369 3.4631 4.31 4.5369 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 14 14 16 17 18 19 19 20 21 23 27 28 29 15 18 15 20 16 17 21 23 19 20 27 28 25 25 29 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 555 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BA0000000000000000000000000000000000000003C7881000000000000B1F400001E00100000000C0CC19F0633F6F7C81400A003266264008288292122A00998A03E6C988C6EA2C4F9DB9434286CD013C8E827B0C0100E00000100000200000000020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethyl-propane-1,3-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[[4-[(3-methoxyphenyl)methyl]-1-piperazinyl]methyl]-4-quinazolinyl]-N',N'-dimethylpropane-1,3-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-<I>N</I>&apos;,<I>N</I>&apos;-dimethylpropane-1,3-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethyl-propane-1,3-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[2-[(4-m-anisylpiperazino)methyl]quinazolin-4-yl]amino]propyl-dimethyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H36N6O/c1-30(2)13-7-12-27-26-23-10-4-5-11-24(23)28-25(29-26)20-32-16-14-31(15-17-32)19-21-8-6-9-22(18-21)33-3/h4-6,8-11,18H,7,12-17,19-20H2,1-3H3,(H,27,28,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZNQCDEVOMLFYBS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.29505979 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H36N6O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)CCCNC1=NC(=NC2=CC=CC=C21)CN3CCN(CC3)CC4=CC(=CC=C4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)CCCNC1=NC(=NC2=CC=CC=C21)CN3CCN(CC3)CC4=CC(=CC=C4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 56.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.29505979 33 0 0 0 0 0 0 0 1 -1