70147304 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 17 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 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 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 19 19 20 21 21 22 24 25 25 25 26 26 28 28 29 30 30 31 31 31 32 32 33 29 16 17 18 25 12 14 43 20 24 23 24 23 27 26 27 54 27 61 62 11 12 13 34 14 35 36 37 38 15 39 40 41 42 16 44 45 46 47 18 19 22 20 48 21 22 23 49 50 51 52 53 28 29 30 31 32 33 55 56 57 58 33 59 60 1 1 1 1 1 1 1 1 1 2 2 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 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 10 11 12 13 34 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 8.54 5.9313 5.9313 2.6166 9.4233 10.3294 9.4118 10.2604 11.1437 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 10.3294 5.9313 9.3887 10.272 9.3771 8.5285 8.5054 10.2373 7.6567 7.6452 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 10.8652 5.3113 5.9313 6.5513 10.7937 8.4982 9.9211 10.7706 10.5535 7.1234 7.1047 11.677 11.1509 -2.3536 1.171 -0.829 4.5074 1.2056 -0.3498 -1.8636 -3.3735 -1.8836 4.171 5.1655 3.7642 3.671 5.3734 2.671 2.171 0.671 -0.329 1.171 0.671 -0.329 -0.829 -0.8637 0.6918 -1.829 -3.8635 -2.3736 -4.8634 -3.3535 -5.3534 -5.3734 -3.8435 -4.8434 3.5518 5.1655 5.7821 3.3998 3.2273 3.5633 4.2536 5.9631 5.6256 4.4426 2.7786 2.0884 2.0633 2.7536 1.791 -1.449 1.0038 -1.829 -2.449 -1.829 -3.6897 -5.9733 -5.9067 -5.6896 -4.8401 -3.5273 -5.1472 -2.1998 -1.2637 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 10 17 17 18 19 20 21 21 26 26 28 29 30 32 20 24 23 24 13 18 19 22 20 21 22 23 28 29 30 32 33 33 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 640 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000400000000000000000000000001600000003C6080000000000000B1F400001E02100000000D0EE19E2637F6F6C81400A003266364008288293127A009D8A03EEE988D2EA2C5FBDBC63C2AEED01BCAE827B0D0130E20400122000240104080024400048020000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-chloro-6-methyl-phenyl)-2-[6-methoxy-7-(3-pyrrolidin-3-ylpropoxy)quinazolin-4-yl]guanidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-chloro-6-methylphenyl)-2-[6-methoxy-7-[3-(3-pyrrolidinyl)propoxy]-4-quinazolinyl]guanidine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-chloro-6-methylphenyl)-2-[6-methoxy-7-(3-pyrrolidin-3-ylpropoxy)quinazolin-4-yl]guanidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-chloro-6-methylphenyl)-2-[6-methoxy-7-(3-pyrrolidin-3-ylpropoxy)quinazolin-4-yl]guanidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-chloranyl-6-methyl-phenyl)-2-[6-methoxy-7-(3-pyrrolidin-3-ylpropoxy)quinazolin-4-yl]guanidine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-chloro-6-methyl-phenyl)-2-[6-methoxy-7-(3-pyrrolidin-3-ylpropoxy)quinazolin-4-yl]guanidine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H29ClN6O2/c1-15-5-3-7-18(25)22(15)30-24(26)31-23-17-11-20(32-2)21(12-19(17)28-14-29-23)33-10-4-6-16-8-9-27-13-16/h3,5,7,11-12,14,16,27H,4,6,8-10,13H2,1-2H3,(H3,26,28,29,30,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OCJHRBLOOKGDJK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.2040519 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H29ClN6O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 469.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=CC=C1)Cl)NC(=NC2=NC=NC3=CC(=C(C=C32)OC)OCCCC4CCNC4)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=CC=C1)Cl)NC(=NC2=NC=NC3=CC(=C(C=C32)OC)OCCCC4CCNC4)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 107 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.2040519 33 1 0 1 0 0 0 0 1 -1