70208365 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 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 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 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 16 17 17 18 19 19 20 22 22 22 23 23 24 25 26 26 27 28 28 29 30 31 31 31 32 32 32 11 15 16 31 12 13 43 21 23 49 18 30 24 26 52 21 30 9 10 11 33 12 34 35 13 36 37 14 38 39 40 41 42 44 45 46 16 17 20 18 47 19 20 21 48 24 25 27 25 28 29 50 27 32 51 29 53 54 55 56 57 58 59 60 61 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 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 11 1 8 14 38 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 57 58 59 60 61 5.135 5.135 2.5369 8.6155 8.627 11.9253 9.5331 4.269 4.269 3.403 5.135 3.403 2.5369 6.001 6.001 6.001 6.8671 7.7331 7.7331 6.8671 8.627 10.3243 9.4756 11.196 9.4641 11.5097 10.5222 10.3474 11.2076 9.5331 5.135 11.9996 4.269 4.8796 4.481 3.0044 3.8015 5.672 3.8015 3.0044 1.9264 2.3249 2 6.311 6.538 5.691 6.8671 6.8671 8.075 8.9236 10.1029 12.5334 10.3546 11.7481 10.0688 4.515 5.135 5.755 11.4592 12.3034 12.5401 2.0074 0.0074 4.5074 -1.0272 2.0421 -3.2326 0.4866 3.5074 4.5074 3.0074 3.0074 5.0074 3.5074 3.5074 1.5074 0.5074 2.0074 1.5074 0.5074 0.0074 -0.0272 -3.047 -1.5371 -2.5571 -2.5371 -4.1357 -4.0212 -1.0472 -1.5572 1.5283 -0.9926 -5.0074 2.8874 4.3998 5.09 2.5325 2.5325 2.6974 5.4824 5.4824 3.6151 2.9248 4.8174 2.9705 3.8174 4.0444 2.6274 -0.6126 -1.3309 -2.8408 -4.4779 -3.1118 -0.4272 -1.2534 1.8403 -0.9926 -1.6126 -0.9926 -5.3112 -5.5479 -4.7037 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 11 15 15 16 17 18 19 19 22 22 22 23 23 24 26 28 18 30 24 26 21 30 14 16 17 20 18 19 20 21 24 25 27 25 28 29 27 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 603 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000001600000003C7881000000000058B1FE00001E00100000000D1CE19E0637F6F6C99400A003266364008288293122A009D9A03EEC988D2EE2C4F9DB863C2AEED01BCAE827B0D0930E20408142000240004081028400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methoxy-N-(2-methyl-1H-indol-5-yl)-7-[1-(4-piperidyl)ethoxy]quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methoxy-N-(2-methyl-1H-indol-5-yl)-7-[1-(4-piperidinyl)ethoxy]-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methoxy-<I>N</I>-(2-methyl-1<I>H</I>-indol-5-yl)-7-(1-piperidin-4-ylethoxy)quinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methoxy-N-(2-methyl-1H-indol-5-yl)-7-(1-piperidin-4-ylethoxy)quinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methoxy-N-(2-methyl-1H-indol-5-yl)-7-(1-piperidin-4-ylethoxy)quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [6-methoxy-7-[1-(4-piperidyl)ethoxy]quinazolin-4-yl]-(2-methyl-1H-indol-5-yl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H29N5O2/c1-15-10-18-11-19(4-5-21(18)29-15)30-25-20-12-23(31-3)24(13-22(20)27-14-28-25)32-16(2)17-6-8-26-9-7-17/h4-5,10-14,16-17,26,29H,6-9H2,1-3H3,(H,27,28,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YSRLDGWTSMHOQU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 431.23212518 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H29N5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 431.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(N1)C=CC(=C2)NC3=NC=NC4=CC(=C(C=C43)OC)OC(C)C5CCNCC5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(N1)C=CC(=C2)NC3=NC=NC4=CC(=C(C=C43)OC)OC(C)C5CCNCC5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 84.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 431.23212518 32 1 0 1 0 0 0 0 1 -1