70202657 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 8 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 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 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 18 18 19 19 19 20 20 21 21 23 23 24 24 26 28 28 28 29 29 30 30 30 31 31 31 32 32 33 33 34 34 35 35 36 16 25 28 26 30 27 31 25 12 13 16 14 15 17 17 20 18 25 49 17 22 22 52 53 14 37 38 15 39 40 41 42 43 44 18 19 45 46 47 48 21 23 22 24 26 50 27 51 27 29 54 55 32 33 56 57 58 59 60 61 34 62 35 63 36 64 36 65 66 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 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 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 18 9 16 19 45 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 10.7282 14.1923 2.868 2.868 13.3263 9.8622 8.1301 6.3981 12.4602 7.2641 6.3981 8.9962 9.8622 8.1301 8.9962 10.7282 7.2641 11.5942 11.5942 5.532 5.532 6.3981 4.6381 4.6381 13.3263 3.732 3.732 15.0583 15.9244 2.8718 2 15.9244 16.7904 16.7904 17.6564 17.6564 9.3947 8.5976 10.0742 10.4728 7.9181 7.5195 8.5976 9.3947 12.1312 10.9742 11.5942 12.2142 12.4602 4.6453 4.6453 6.935 5.8611 14.6598 15.4569 3.4918 2.8742 2.2518 2.3079 1.4619 1.6921 15.3874 16.7904 16.7904 18.1933 18.1933 2.655 1.655 0.1792 -1.8692 0.155 1.155 0.155 0.155 1.655 -1.345 -2.845 1.655 0.155 1.155 -0.345 1.655 -0.345 1.155 0.155 -0.345 -1.345 -1.845 0.1897 -1.8797 1.155 -0.3242 -1.3658 1.155 1.655 1.1791 -1.3725 2.655 1.155 3.155 1.655 2.655 2.13 2.13 -0.4276 0.2627 1.7376 1.0473 -0.8199 -0.8199 0.845 0.155 -0.465 0.155 2.275 0.8096 -2.4996 -3.155 -3.155 0.6801 0.6801 1.1768 1.7991 1.1815 -0.8344 -1.0646 -1.9106 2.965 0.535 3.775 1.345 2.965 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 18 20 20 21 21 23 24 26 29 29 32 33 34 35 17 20 17 22 19 21 23 22 24 26 27 27 32 33 34 35 36 36 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 730 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 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 00000371E07BB8000000000000000000000000000000000000003C7881000000000000B1F400001E00100000000C2CE19E0633FEF7C81400A80327727C008288292122A00998A1BEEC998D6EA2C4F9FB9C342A6ED61BCAE827B0D0330E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzyl N-[2-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-1-methyl-2-oxo-ethyl]carbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-[4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl]-1-oxopropan-2-yl]carbamic acid (phenylmethyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzyl <I>N</I>-[1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzyl N-[1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (phenylmethyl) N-[1-[4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-1-oxidanylidene-propan-2-yl]carbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazino]-2-keto-1-methyl-ethyl]carbamic acid benzyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H30N6O5/c1-16(27-25(33)36-15-17-7-5-4-6-8-17)23(32)30-9-11-31(12-10-30)24-28-19-14-21(35-3)20(34-2)13-18(19)22(26)29-24/h4-8,13-14,16H,9-12,15H2,1-3H3,(H,27,33)(H2,26,28,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ROZNMPQJVAVFAE-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 494.22776808 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H30N6O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 494.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)N1CCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC)NC(=O)OCC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)N1CCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC)NC(=O)OCC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 132 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 494.22776808 36 1 0 1 0 0 0 0 1 -1