69689481 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 8 8 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 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 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 20 21 21 21 22 22 23 23 25 25 25 27 27 27 28 28 29 30 31 31 31 32 32 33 33 34 36 36 36 37 37 37 17 24 31 34 36 35 37 13 14 17 15 20 48 26 28 26 29 29 67 68 11 12 15 16 13 38 39 14 40 41 42 43 44 45 46 47 18 19 21 22 49 23 50 26 51 52 25 53 54 24 55 24 56 27 57 58 59 60 61 30 32 30 33 62 63 64 34 65 35 66 35 69 70 71 72 73 74 2 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 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 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 69 70 71 72 73 74 10.8603 9.8602 2 2 10.8603 8.1282 5.5301 6.3961 5.5301 9.8602 10.8603 9.3602 11.3603 9.8602 8.9942 9.8602 11.3603 8.9942 10.7263 7.2622 12.3603 8.9942 10.7263 9.8602 12.8603 6.3961 13.8603 4.6641 5.5301 4.6641 10.7263 3.7702 3.7702 2.8641 2.8641 2.0038 2.0038 11.4429 10.7526 8.8853 8.8853 11.8352 11.8352 9.2776 9.9679 9.3928 8.5957 8.1282 8.4573 11.2632 7.6607 6.8636 12.9429 12.2526 8.4573 11.2632 12.2776 12.9679 13.8603 14.4803 13.8603 11.0363 11.2632 10.4163 3.7773 3.7773 6.0671 4.9932 2.6238 2.0062 1.3839 1.3839 2.0062 2.6238 -3.982 3.482 0.0062 -2.0421 -2.25 -0.5179 -0.0179 -1.518 -3.018 -0.5179 -0.5179 -1.384 -1.384 -2.25 -0.0179 0.4821 -3.116 0.9821 0.9821 -0.0179 -3.116 1.982 1.982 2.482 -3.982 -0.5179 -3.982 -0.5179 -2.018 -1.518 3.982 0.0167 -2.0526 -0.4971 -1.5388 1.0062 -3.0421 -0.3059 0.0926 -0.9854 -1.7825 -1.7825 -0.9854 -2.462 -2.8606 0.457 0.457 -1.138 0.6721 0.6721 0.457 0.457 -2.904 -2.5054 2.292 2.292 -4.1941 -4.5926 -4.602 -3.982 -3.362 3.4451 4.292 4.519 0.6367 -2.6726 -3.328 -3.328 1.0038 1.6262 1.0086 -3.0445 -3.6621 -3.0397 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 22 23 28 28 29 30 32 33 34 26 28 26 29 18 19 22 23 24 24 30 32 30 33 34 35 35 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 711 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371F07BB8000000000000000000000000000000000000003C7881000000000000B1F400001E00100000000E0CC19F0633F6F7C81400A803277274008288292122A00998A13EEC988D6EB2C4F9DB94342A6EC61BCAE827B0D0F30FA0400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)methylamino]methyl]-4-(4-methoxyphenyl)-1-piperidyl]butan-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[[(4-amino-6,7-dimethoxy-2-quinazolinyl)methylamino]methyl]-4-(4-methoxyphenyl)-1-piperidinyl]-1-butanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)methylamino]methyl]-4-(4-methoxyphenyl)piperidin-1-yl]butan-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)methylamino]methyl]-4-(4-methoxyphenyl)piperidin-1-yl]butan-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[[(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)methylamino]methyl]-4-(4-methoxyphenyl)piperidin-1-yl]butan-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)methylamino]methyl]-4-(4-methoxyphenyl)piperidino]butan-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H37N5O4/c1-5-6-26(34)33-13-11-28(12-14-33,19-7-9-20(35-2)10-8-19)18-30-17-25-31-22-16-24(37-4)23(36-3)15-21(22)27(29)32-25/h7-10,15-16,30H,5-6,11-14,17-18H2,1-4H3,(H2,29,31,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SUSKQAQPXYOGNX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 507.28455468 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H37N5O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 507.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(=O)N1CCC(CC1)(CNCC2=NC3=CC(=C(C=C3C(=N2)N)OC)OC)C4=CC=C(C=C4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(=O)N1CCC(CC1)(CNCC2=NC3=CC(=C(C=C3C(=N2)N)OC)OC)C4=CC=C(C=C4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 112 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 507.28455468 37 0 0 0 0 0 0 0 1 -1