70509998 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 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 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 16 16 17 17 17 18 18 19 19 21 21 22 22 23 23 24 24 25 25 26 26 27 29 30 30 30 31 31 31 13 27 30 28 31 9 10 13 11 12 15 15 18 15 20 20 51 52 11 32 33 12 34 35 36 37 38 39 14 16 17 40 21 22 41 42 43 19 23 20 24 25 44 26 45 27 46 28 47 29 48 29 49 28 50 53 54 55 56 57 58 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 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 14 13 16 17 40 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 10.7282 2.868 2.868 9.8622 8.1301 6.3981 7.2641 6.3981 8.9962 9.8622 8.1301 8.9962 10.7282 11.5942 7.2641 12.4602 11.5942 5.532 5.532 6.3981 12.4602 13.3263 4.6381 4.6381 13.3263 14.1923 3.732 3.732 14.1923 2.8718 2 9.3947 8.5976 10.0742 10.4728 7.9181 7.5195 8.5976 9.3947 12.1312 10.9742 11.5942 12.2142 11.9233 13.3263 4.6453 4.6453 13.3263 14.7292 14.7292 6.935 5.8611 3.4918 2.8742 2.2518 2.3079 1.4619 1.6921 2.655 0.1792 -1.8692 1.155 0.155 0.155 -1.345 -2.845 1.655 0.155 1.155 -0.345 1.655 1.155 -0.345 1.655 0.155 -0.345 -1.345 -1.845 2.655 1.155 0.1897 -1.8797 3.155 1.655 -0.3242 -1.3658 2.655 1.1791 -1.3725 2.13 2.13 -0.4276 0.2627 1.7376 1.0473 -0.8199 -0.8199 0.845 0.155 -0.465 0.155 2.965 0.535 0.8096 -2.4996 3.775 1.345 2.965 -3.155 -3.155 1.1768 1.7991 1.1815 -0.8344 -1.0646 -1.9106 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 14 16 16 18 18 19 19 21 22 23 24 25 26 27 15 18 15 20 17 21 22 19 23 20 24 25 26 27 28 29 29 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 594 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 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 00000371E07BB0000000000000000000000000000000000000003C7881000000000000B1F400001E00100000000D0CC19E0633F6F7481400A803277274008288292122A00998213EEC988D6EB2C4FDDB94342A6EC61BCAE827B8D8D38EA0400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-2-phenyl-propan-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl]-2-phenyl-1-propanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-phenylpropan-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-phenylpropan-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-2-phenyl-propan-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazino]-2-phenyl-propan-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H27N5O3/c1-15(16-7-5-4-6-8-16)22(29)27-9-11-28(12-10-27)23-25-18-14-20(31-3)19(30-2)13-17(18)21(24)26-23/h4-8,13-15H,9-12H2,1-3H3,(H2,24,25,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XUMODBIQBJQUOM-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.21138974 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H27N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=CC=C1)C(=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(C1=CC=CC=C1)C(=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 2021.05.07 421.21138974 31 1 0 1 0 0 0 0 1 -1