70509854 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 17 8 8 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 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 18 18 18 19 19 20 20 21 21 23 23 24 24 25 27 27 28 28 29 29 30 30 30 31 31 31 32 32 33 33 34 64 16 19 27 25 30 26 31 62 63 12 13 16 14 15 17 17 20 17 22 22 49 50 14 35 36 15 37 38 39 40 41 42 18 19 43 44 45 46 21 23 22 24 25 47 26 48 26 28 29 32 51 33 52 53 54 55 56 57 58 34 59 34 60 61 1 2 1 1 1 1 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 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 2 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 63 64 6.9997 9.2663 11.8644 1.4061 1.4061 7.4997 8.4003 6.6682 4.9362 5.8022 4.9362 7.5343 8.4003 6.6682 7.5343 9.2663 5.8022 10.1324 10.9984 4.0702 4.0702 4.9362 3.1762 3.1762 2.2702 2.2702 12.7304 13.5965 12.7304 1.4099 0.5381 14.4625 13.5965 14.4625 7.9328 7.1358 8.6124 9.0109 6.4562 6.0577 7.1358 7.9328 9.7338 10.5309 11.3969 10.5998 3.1834 3.1834 5.4731 4.3993 13.5965 12.1935 2.0299 1.4123 0.7899 0.8461 0 0.2302 14.9994 13.5965 14.9994 8.0366 6.9628 7.9997 0 8.3249 6.8249 5.849 3.8007 11.4568 6.8249 5.8249 5.8249 4.3249 2.8249 7.3249 5.8249 6.8249 5.3249 7.3249 5.3249 6.8249 7.3249 5.3249 4.3249 3.8249 5.8595 3.7902 5.3457 4.304 7.3249 6.8249 8.3249 6.849 4.2974 7.3249 8.8249 8.3249 7.7998 7.7998 5.2423 5.9325 7.4075 6.7172 4.8499 4.8499 6.3499 6.3499 7.7998 7.7998 6.4795 3.1702 2.5149 2.5149 6.2049 8.6349 6.8466 7.469 6.8514 4.8355 4.6053 3.7592 7.0149 9.4449 8.6349 11.7668 11.7668 0 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 20 20 21 21 23 24 25 27 27 28 29 32 33 17 20 17 22 21 23 22 24 25 26 26 28 29 32 33 34 34 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 597 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB8000400000000000000000000000000000000003C7881000000000000B1F400001E00100800000C0CE19E0633F6F7481400A803277274008288292122A00998213EEC988D6EA6C4F9DB963C2AEEE61BCAE827B0D0130E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-3-phenoxy-propan-1-one;hydrate;hydrochloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl]-3-phenoxy-1-propanone;hydrate;hydrochloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-phenoxypropan-1-one;hydrate;hydrochloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-phenoxypropan-1-one;hydrate;hydrochloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-3-phenoxy-propan-1-one;hydrate;hydrochloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazino]-3-phenoxy-propan-1-one;hydrate;hydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H27N5O4.ClH.H2O/c1-30-19-14-17-18(15-20(19)31-2)25-23(26-22(17)24)28-11-9-27(10-12-28)21(29)8-13-32-16-6-4-3-5-7-16;;/h3-7,14-15H,8-13H2,1-2H3,(H2,24,25,26);1H;1H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WGECXAGVAOMFRR-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 491.1935468 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H30ClN5O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 492.0 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)CCOC4=CC=CC=C4)N)OC.O.Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)CCOC4=CC=CC=C4)N)OC.O.Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 491.1935468 34 0 0 0 0 0 0 0 3 -1