70500445 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 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 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 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 23 23 24 24 26 26 27 27 28 30 30 30 31 31 31 19 28 30 29 31 9 10 11 14 15 20 20 23 20 25 25 55 56 12 13 14 32 33 15 34 35 16 36 37 17 19 38 39 40 41 18 42 43 21 22 44 19 45 46 47 48 49 50 51 52 24 26 25 27 28 53 29 54 29 57 58 59 60 61 62 2 1 1 1 1 1 1 1 1 1 1 2 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 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 13.3263 2.868 2.868 9.8622 8.1301 6.3981 7.2641 6.3981 10.7282 8.9962 9.8622 10.7282 11.5942 8.1301 8.9962 11.5942 11.5942 12.4602 12.4602 7.2641 12.4602 10.7282 5.532 5.532 6.3981 4.6381 4.6381 3.732 3.732 2.8718 2 9.3947 8.5976 10.0742 10.4728 10.5161 10.1176 7.9181 7.5195 8.5976 9.3947 11.9928 11.1957 12.1312 13.0708 12.6723 12.1502 12.9972 12.7703 10.4182 10.1913 11.0382 4.6453 4.6453 6.935 5.8611 3.4918 2.8742 2.2518 2.3079 1.4619 1.6921 1.155 0.1792 -1.8692 1.155 0.155 0.155 -1.345 -2.845 1.655 1.655 0.155 2.655 1.155 1.155 -0.345 3.155 0.155 2.655 1.655 -0.345 -0.345 -0.345 -0.345 -1.345 -1.845 0.1897 -1.8797 -0.3242 -1.3658 1.1791 -1.3725 2.13 2.13 -0.4276 0.2627 3.2376 2.5473 1.7376 1.0473 -0.8199 -0.8199 3.63 3.63 0.465 2.5473 3.2376 -0.8819 -0.655 0.1919 0.1919 -0.655 -0.8819 0.8096 -2.4996 -3.155 -3.155 1.1768 1.7991 1.1815 -0.8344 -1.0646 -1.9106 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 23 23 24 24 26 27 28 20 23 20 25 24 26 25 27 28 29 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 676 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000000000000003C5881000000000000B1F000001E00100000000D0CC19E0633F6F7481400A803A67264008288292122A00198213EECD88D6EB2C4F8DB94342A6EC01BCAE967B8D1D30E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-2-isopropyl-cyclohex-2-en-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl]-2-propan-2-yl-1-cyclohex-2-enone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-propan-2-ylcyclohex-2-en-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-propan-2-ylcyclohex-2-en-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-2-propan-2-yl-cyclohex-2-en-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazino]-2-isopropyl-cyclohex-2-en-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H31N5O3/c1-14(2)21-17(6-5-7-18(21)29)27-8-10-28(11-9-27)23-25-16-13-20(31-4)19(30-3)12-15(16)22(24)26-23/h12-14H,5-11H2,1-4H3,(H2,24,25,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GQNIYMIQVIAXPR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.24268987 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H31N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1=C(CCCC1=O)N2CCN(CC2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1=C(CCCC1=O)N2CCN(CC2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 93.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.24268987 31 0 0 0 0 0 0 0 1 -1