70000452 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 70 71 72 73 74 75 76 17 8 8 7 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 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 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 20 20 21 22 22 23 26 27 27 27 27 28 28 28 29 29 30 30 31 31 32 32 33 34 34 35 35 35 36 36 37 38 38 38 33 17 18 19 28 13 15 48 21 26 24 25 55 24 26 25 31 66 25 29 30 38 67 12 13 14 39 15 40 41 42 43 16 44 45 46 47 17 49 50 51 52 19 20 23 21 53 22 23 24 54 56 29 30 57 58 61 62 63 59 60 64 65 32 33 34 35 36 37 68 69 70 71 37 72 73 74 75 76 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 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 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 11 12 13 14 39 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 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 12.0039 5.9313 5.9313 2.6166 9.4233 9.4118 10.3294 10.2604 11.1437 12.9103 4.1993 4.0948 3.2857 5.0653 3.1166 5.0653 5.9313 6.7974 6.7974 7.6634 8.5294 8.5294 7.6634 9.4233 10.272 10.3294 12.027 5.9313 11.1553 12.0386 11.1206 11.109 11.9923 11.9692 10.2373 12.8525 12.841 12.9219 4.1668 4.7148 4.1596 2.7841 3.5957 5.6759 5.2774 3.3082 2.5502 2 4.4547 4.8532 6.5419 6.1434 7.6634 7.6634 8.8713 10.8652 12.2323 12.6388 10.95 10.5435 5.3113 5.9313 6.5513 11.8333 11.4268 9.7199 13.4437 11.962 9.9335 9.6968 10.5411 13.393 13.3743 13.5419 12.9291 12.3019 -2.3836 1.181 -0.819 4.5174 1.2156 -1.8536 -0.3398 -3.3635 -1.8736 1.1061 4.181 5.1755 3.7742 3.681 5.3834 2.681 2.181 0.681 -0.319 1.181 0.681 -0.319 -0.819 -0.8537 -2.3636 0.7018 -0.3838 -1.819 -0.8737 0.6162 -3.8735 -4.8734 -3.3836 -5.3834 -5.3634 -3.8935 -4.8935 2.1061 3.5618 5.1755 5.7921 3.4098 3.2373 3.5733 4.2636 5.9731 5.6356 4.4526 2.7886 2.0984 2.0733 2.7636 1.801 -1.439 -2.1574 1.0139 -0.9688 -0.2832 -0.2887 -0.9743 -1.819 -2.439 -1.819 1.2012 0.5156 -3.6673 0.7899 -6.0034 -4.8229 -5.6672 -5.9039 -3.5898 -5.2096 2.0989 2.726 2.1132 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 7 11 18 18 19 20 21 22 22 31 31 32 33 34 36 21 26 24 26 14 19 20 23 21 22 23 24 32 33 34 36 37 37 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 717 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB0000400000000000000000000000001600000003C6080000000000000B1F400001E02100000000D0EE19E2637F6F6C81400A003266364008288293127A009D8A03EEE988D2EA2C5FBDBC63C2AEED01BCAE827B0D0130E20400122000240104080024400048020000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-chloro-6-methyl-phenyl)-3-[6-methoxy-7-(3-pyrrolidin-3-ylpropoxy)quinazolin-4-yl]-2-[3-(methylamino)propyl]guanidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-[3-(3-pyrrolidinyl)propoxy]-4-quinazolinyl]-2-[3-(methylamino)propyl]guanidine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-(3-pyrrolidin-3-ylpropoxy)quinazolin-4-yl]-2-[3-(methylamino)propyl]guanidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-(3-pyrrolidin-3-ylpropoxy)quinazolin-4-yl]-2-[3-(methylamino)propyl]guanidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-chloranyl-6-methyl-phenyl)-3-[6-methoxy-7-(3-pyrrolidin-3-ylpropoxy)quinazolin-4-yl]-2-[3-(methylamino)propyl]guanidine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-chloro-6-methyl-phenyl)-3-[6-methoxy-7-(3-pyrrolidin-3-ylpropoxy)quinazolin-4-yl]-2-[3-(methylamino)propyl]guanidine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H38ClN7O2/c1-19-7-4-9-22(29)26(19)35-28(32-12-6-11-30-2)36-27-21-15-24(37-3)25(16-23(21)33-18-34-27)38-14-5-8-20-10-13-31-17-20/h4,7,9,15-16,18,20,30-31H,5-6,8,10-14,17H2,1-3H3,(H2,32,33,34,35,36) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LZWFRYNXQTUILI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 539.2775512 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H38ClN7O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 540.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=CC=C1)Cl)NC(=NCCCNC)NC2=NC=NC3=CC(=C(C=C32)OC)OCCCC4CCNC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=CC=C1)Cl)NC(=NCCCNC)NC2=NC=NC3=CC(=C(C=C32)OC)OCCCC4CCNC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 105 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 539.2775512 38 1 0 1 0 0 0 0 1 -1