69955409 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 8 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 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 11 11 11 11 12 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 20 20 21 21 22 22 23 24 25 25 26 26 27 27 28 30 30 31 31 32 32 33 33 34 35 35 35 36 36 36 20 55 21 27 28 35 29 36 14 15 18 16 17 19 19 22 19 23 23 58 59 37 13 14 16 38 13 15 17 39 40 41 42 43 44 45 46 47 48 49 20 50 51 21 52 53 54 24 25 24 26 28 56 29 57 30 31 29 32 60 33 61 34 62 34 63 37 64 65 66 67 68 69 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 3 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 1 2 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 11 13 14 16 38 3 1 12 13 15 17 39 3 1 20 1 18 21 52 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 13.2894 15.2818 2.868 2.868 12.1422 8.1301 6.3981 7.2641 6.3981 20.2627 10.0958 10.183 9.2869 11.4862 11.6272 9.0437 8.2346 13.1384 7.2641 13.712 14.7082 5.532 6.3981 5.532 4.6381 4.6381 16.278 3.732 3.732 16.7006 16.8515 17.6968 17.8477 18.2704 2.8718 2 19.2666 10.2212 10.2951 9.5075 8.6671 11.1919 11.9961 12.2045 11.5008 8.7254 9.5337 8.122 7.6151 12.978 13.7003 14.0676 14.5477 15.2701 13.645 4.6453 4.6453 6.935 5.8611 16.345 16.5895 17.9588 18.2034 3.4918 2.8742 2.2518 2.3079 1.4619 1.6921 2.6207 2.4464 0.1558 -1.8925 0.9824 0.1316 0.1316 -1.3684 -2.8684 2.0106 0.7894 1.7856 2.6254 0.2277 1.8396 -0.2751 1.1261 0.8952 -0.3684 1.7144 1.6272 -0.3684 -1.8684 -1.3684 0.1663 -1.903 2.3592 -0.3476 -1.3892 1.4529 3.1784 1.3658 3.0912 2.1849 1.1558 -1.3959 2.0978 0.1822 1.1758 3.2048 2.6095 -0.318 -0.125 2.0656 2.4465 -0.8072 -0.6549 1.7358 1.102 0.2964 0.6332 2.2223 1.0284 1.3652 3.1286 0.7862 -2.523 -3.1784 -3.1784 0.945 3.7403 0.8039 3.5991 1.1534 1.7758 1.1582 -0.8577 -1.0879 -1.934 8 8 8 8 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 11 12 20 22 22 23 24 25 26 27 27 28 30 31 32 33 19 22 19 23 13 13 1 24 25 24 26 28 29 30 31 29 32 33 34 34 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 774 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB8000000000000000000000000000000000000003C78B1020000160000B1F400001E00100800000D1CE19E0633F6F7481600B00726626400A288292122A00998203EEC988FBEA2C4F9DB863C2AEEC01BDBE82FB0D0130E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[7-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-hydroxy-propoxy]benzonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[7-(4-amino-6,7-dimethoxy-2-quinazolinyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-hydroxypropoxy]benzonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[7-(4-amino-6,7-dimethoxyquinazolin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-hydroxypropoxy]benzonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[7-(4-amino-6,7-dimethoxyquinazolin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-hydroxypropoxy]benzonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[7-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxidanyl-propoxy]benzenecarbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[7-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-hydroxy-propoxy]benzonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H32N6O4/c1-35-24-8-22-23(9-25(24)36-2)30-27(31-26(22)29)33-13-18-7-19(14-33)12-32(11-18)15-20(34)16-37-21-5-3-17(10-28)4-6-21/h3-6,8-9,18-20,34H,7,11-16H2,1-2H3,(H2,29,30,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GKNKIDHFZPRLQU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 504.24850352 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H32N6O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 504.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)C(=NC(=N2)N3CC4CC(C3)CN(C4)CC(COC5=CC=C(C=C5)C#N)O)N)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)C(=NC(=N2)N3CC4CC(C3)CN(C4)CC(COC5=CC=C(C=C5)C#N)O)N)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 130 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 504.24850352 37 3 0 3 0 0 0 0 1 -1