69950790 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 8 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 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 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 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 26 26 26 27 27 27 28 28 28 29 29 30 31 32 32 33 33 34 36 36 36 37 37 37 17 34 36 35 37 13 14 17 15 20 48 17 21 53 25 29 25 30 30 68 69 11 12 15 16 13 38 39 14 40 41 42 43 44 45 46 47 18 19 22 49 23 50 25 51 52 26 27 28 24 54 24 55 56 57 58 59 60 61 62 63 64 65 31 32 31 33 34 66 35 67 35 70 71 72 73 74 75 2 1 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 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 75 10.8603 2 2 10.8603 8.1282 12.3603 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 12.8603 8.9942 10.7263 9.8602 6.3961 13.3603 13.7263 11.9942 4.6641 5.5301 4.6641 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 12.6703 8.4573 11.2632 9.8602 12.8233 13.6703 13.8972 14.0363 14.2632 13.4163 11.6842 11.4573 12.3042 3.7773 3.7773 6.0671 4.9932 2.6238 2.0062 1.3839 1.3839 2.0062 2.6238 -2.799 1.1892 -0.8591 -1.067 0.6651 -1.933 1.1651 -0.3349 -1.8349 0.6651 0.6651 -0.201 -0.201 -1.067 1.1651 1.6651 -1.933 2.1651 2.1651 1.1651 -2.799 3.1651 3.1651 3.6651 0.6651 -3.6651 -2.299 -3.299 0.6651 -0.8349 -0.3349 1.1997 -0.8696 0.6859 -0.3558 2.1892 -1.8591 0.8771 1.2756 0.1976 -0.5995 -0.5995 0.1976 -1.279 -1.6776 1.64 1.64 0.0451 1.8551 1.8551 1.64 1.64 -1.3961 3.4751 3.4751 4.2851 -3.9751 -4.202 -3.3551 -2.836 -1.989 -1.7621 -2.7621 -3.609 -3.836 1.8197 -1.4896 -2.1449 -2.1449 2.1868 2.8092 2.1916 -1.8615 -2.4791 -1.8567 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 29 29 30 31 32 33 34 25 29 25 30 18 19 22 23 24 24 31 32 31 33 34 35 35 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 732 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB0000000000000000000000000000000000000003C7881000000000000B1F400001E00100000000E8CC19F0633F6F7C81400A803266274008288292122A00998A03EEC988D6EA2C4F9DB94342A6ED61BCAE827B0D0D30FA0400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)methylamino]methyl]-N-tert-butyl-4-phenyl-piperidine-1-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[(4-amino-6,7-dimethoxy-2-quinazolinyl)methylamino]methyl]-N-tert-butyl-4-phenyl-1-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)methylamino]methyl]-<I>N</I>-<I>tert</I>-butyl-4-phenylpiperidine-1-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)methylamino]methyl]-N-tert-butyl-4-phenylpiperidine-1-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)methylamino]methyl]-N-tert-butyl-4-phenyl-piperidine-1-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)methylamino]methyl]-N-tert-butyl-4-phenyl-piperidine-1-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H38N6O3/c1-27(2,3)33-26(35)34-13-11-28(12-14-34,19-9-7-6-8-10-19)18-30-17-24-31-21-16-23(37-5)22(36-4)15-20(21)25(29)32-24/h6-10,15-16,30H,11-14,17-18H2,1-5H3,(H,33,35)(H2,29,31,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BUUGURMGBFCYSE-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 2021.05.07 506.30053910 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H38N6O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 506.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)NC(=O)N1CCC(CC1)(CNCC2=NC3=CC(=C(C=C3C(=N2)N)OC)OC)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)NC(=O)N1CCC(CC1)(CNCC2=NC3=CC(=C(C=C3C(=N2)N)OC)OC)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 115 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 506.30053910 37 0 0 0 0 0 0 0 1 -1