13714115 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 17 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 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 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 17 17 18 18 20 20 21 21 22 22 23 25 25 26 26 27 27 28 28 30 30 30 31 31 31 29 16 23 30 24 31 11 12 15 13 14 16 15 17 15 19 16 22 40 19 43 44 13 32 33 14 34 35 36 37 38 39 18 20 19 21 23 41 24 42 25 26 24 27 45 28 46 29 47 29 48 49 50 51 52 53 54 1 2 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 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 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 15.0583 10.7282 2.868 2.868 8.1301 9.8622 6.3981 7.2641 11.5942 6.3981 8.1301 8.9962 8.9962 9.8622 7.2641 10.7282 5.532 5.532 6.3981 4.6381 4.6381 12.4602 3.732 3.732 13.3263 12.4602 14.1923 13.3263 14.1923 2.8718 2 7.9181 7.5195 8.5976 9.3947 9.3947 8.5976 10.0742 10.4728 11.5942 4.6453 4.6453 6.935 5.8611 13.3263 11.9233 14.7292 13.3263 3.4918 2.8742 2.2518 2.3079 1.4619 1.6921 3.155 2.655 0.1792 -1.8692 0.155 1.155 0.155 -1.345 1.155 -2.845 1.155 -0.345 1.655 0.155 -0.345 1.655 -0.345 -1.345 -1.845 0.1897 -1.8797 1.655 -0.3242 -1.3658 1.155 2.655 1.655 3.155 2.655 1.1791 -1.3725 1.7376 1.0473 -0.8199 -0.8199 2.13 2.13 -0.4276 0.2627 0.535 0.8096 -2.4996 -3.155 -3.155 0.535 2.965 1.345 3.775 1.1768 1.7991 1.1815 -0.8344 -1.0646 -1.9106 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 17 17 18 18 20 21 22 22 23 25 26 27 28 15 17 15 19 18 20 19 21 23 24 25 26 24 27 28 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 600 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000400000000000000000000000000000000003C7881000000000000B1F400001E02100000000C0EC19E2633F6F7C81400A803266274008288292127A00998203EEE988D6EA2C5FBDB94342A6ED61BCAE827B0D0130E20404102000240004080820400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-N-(4-chlorophenyl)piperazine-1-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-N-(4-chlorophenyl)-1-piperazinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-<I>N</I>-(4-chlorophenyl)piperazine-1-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-(4-chlorophenyl)piperazine-1-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-N-(4-chlorophenyl)piperazine-1-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-N-(4-chlorophenyl)piperazine-1-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H23ClN6O3/c1-30-17-11-15-16(12-18(17)31-2)25-20(26-19(15)23)27-7-9-28(10-8-27)21(29)24-14-5-3-13(22)4-6-14/h3-6,11-12H,7-10H2,1-2H3,(H,24,29)(H2,23,25,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AJDMGVMWSOFDCH-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 442.1520163 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H23ClN6O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 442.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)NC4=CC=C(C=C4)Cl)N)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)NC4=CC=C(C=C4)Cl)N)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 106 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 442.1520163 31 0 0 0 0 0 0 0 1 -1