70202301 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 17 17 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 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 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 17 17 18 18 19 19 20 20 21 21 23 23 24 24 25 25 26 26 27 28 30 30 30 31 31 31 59 60 28 30 29 31 57 58 11 12 15 13 14 16 16 18 16 22 22 49 50 13 32 33 14 34 35 36 37 38 39 17 40 41 19 20 21 23 24 42 25 43 22 26 28 44 27 45 27 46 29 47 48 29 51 52 53 54 55 56 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 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 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 5.7007 5.7007 1.4061 1.4061 6.2007 8.4003 6.6682 4.9362 5.8022 4.9362 7.5343 8.4003 6.6682 7.5343 9.2663 5.8022 10.1324 4.0702 10.1324 10.9984 4.0702 4.9362 3.1762 10.9984 11.8644 3.1762 11.8644 2.2702 2.2702 1.4099 0.5381 7.9328 7.1358 8.6124 9.0109 6.4562 6.0577 7.1358 7.9328 9.6649 8.8678 9.5954 10.9984 3.1834 10.9984 12.4013 3.1834 12.4013 5.4731 4.3993 2.0299 1.4123 0.7899 0.8461 0 0.2302 6.7376 5.6637 6.7007 6.7007 2.5168 0 8.3677 6.3194 12.477 9.3436 8.3436 8.3436 6.8436 5.3436 9.8436 8.3436 9.3436 7.8436 9.8436 7.8436 9.3436 7.8436 8.3436 9.8436 6.8436 6.3436 8.3782 7.8436 9.3436 6.3089 8.3436 7.8644 6.8228 9.3677 6.8161 10.3185 10.3185 7.761 8.4512 9.9262 9.2359 7.3686 7.3686 10.3185 10.3185 8.0336 10.4636 8.9982 7.2236 9.6536 5.689 8.0336 5.0336 5.0336 9.3653 9.9877 9.3701 7.3542 7.124 6.278 12.787 12.787 2.5168 0 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 17 17 18 18 19 20 21 21 23 24 25 26 28 16 18 16 22 19 20 21 23 24 25 22 26 28 27 27 29 29 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 481 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0000600000000000000000000000000000000003C7881000000000000B1F400001E00100800000C0CC19E0633F6F7481400A003266264008288292122A00998203EEC988D6EA2C4F9DB94342A6EC01BCAE827B0D0130E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-benzylpiperazin-1-yl)-6,7-dimethoxy-quinazolin-4-amine;hydrate;dihydrochloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-2-[4-(phenylmethyl)-1-piperazinyl]-4-quinazolinamine;hydrate;dihydrochloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-benzylpiperazin-1-yl)-6,7-dimethoxyquinazolin-4-amine;hydrate;dihydrochloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-benzylpiperazin-1-yl)-6,7-dimethoxyquinazolin-4-amine;hydrate;dihydrochloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-2-[4-(phenylmethyl)piperazin-1-yl]quinazolin-4-amine;hydrate;dihydrochloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-(4-benzylpiperazino)-6,7-dimethoxy-quinazolin-4-yl]amine;hydrate;dihydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H25N5O2.2ClH.H2O/c1-27-18-12-16-17(13-19(18)28-2)23-21(24-20(16)22)26-10-8-25(9-11-26)14-15-6-4-3-5-7-15;;;/h3-7,12-13H,8-11,14H2,1-2H3,(H2,22,23,24);2*1H;1H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZBAYBVPVKRXNNZ-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 469.1647452 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H29Cl2N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 470.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)CC4=CC=CC=C4)N)OC.O.Cl.Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)CC4=CC=CC=C4)N)OC.O.Cl.Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 77.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 469.1647452 31 0 0 0 0 0 0 0 4 -1