50986966 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 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 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 59 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 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 24 24 26 26 27 27 28 28 28 29 29 30 31 31 31 32 32 32 16 23 31 25 32 11 12 15 13 14 16 15 17 16 20 41 15 19 19 45 46 13 33 34 14 35 36 37 38 39 40 18 21 19 22 24 26 23 42 25 43 25 27 28 29 44 30 47 48 49 50 30 51 52 53 54 55 56 57 58 2 1 1 1 1 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 2 1 2 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 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 55 56 57 58 59 6.1337 9.2663 1.4061 1.4061 6.6682 8.4003 4.9362 10.1324 5.8022 4.9362 6.6682 7.5343 7.5343 8.4003 5.8022 9.2663 4.0702 4.0702 4.9362 10.9984 3.1762 3.1762 2.2702 11.8644 2.2702 10.9984 12.7304 11.8644 11.8644 12.7304 1.4099 0.5381 6.4562 6.0577 7.1358 7.9328 7.9328 7.1358 8.6124 9.0109 10.1324 3.1834 3.1834 10.4614 5.4731 4.3993 13.2674 11.2444 11.8644 12.4844 11.8644 13.2674 2.0299 1.4123 0.7899 0.8461 0 0.2302 7.1337 0 8.3253 5.8494 3.8012 5.8253 6.8253 5.8253 6.8253 4.3253 2.8253 6.8253 5.3253 7.3253 5.8253 5.3253 7.3253 5.3253 4.3253 3.8253 7.3253 5.86 3.7906 5.3461 6.8253 4.3045 8.3253 7.3253 5.8253 8.8253 8.3253 6.8494 4.2978 7.4079 6.7176 4.8504 4.8504 7.8002 7.8002 5.2427 5.933 6.2053 6.4799 3.1707 8.6353 2.5153 2.5153 7.0153 5.8253 5.2053 5.8253 9.4453 8.6353 6.8471 7.4694 6.8518 4.8359 4.6057 3.7597 0 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 9 9 17 17 18 18 20 20 21 22 23 24 26 27 29 15 17 15 19 18 21 19 22 24 26 23 25 25 27 29 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 602 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0000400000000000000000000000000000000003C7881000000000000B1F400001E00100000000C0CC19E0633F6F7C81400A803266274008288292122A00998203EEC988D6EA2C4F9DB94342A6ED61BCAE827B0D0130E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-N-(o-tolyl)piperazine-1-carboxamide;hydron;chloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-N-(2-methylphenyl)-1-piperazinecarboxamide;hydron;chloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-<I>N</I>-(2-methylphenyl)piperazine-1-carboxamide;hydron;chloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-(2-methylphenyl)piperazine-1-carboxamide;hydron;chloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-N-(2-methylphenyl)piperazine-1-carboxamide;hydron;chloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-N-(o-tolyl)piperazine-1-carboxamide;hydron;chloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H26N6O3.ClH/c1-14-6-4-5-7-16(14)25-22(29)28-10-8-27(9-11-28)21-24-17-13-19(31-3)18(30-2)12-15(17)20(23)26-21;/h4-7,12-13H,8-11H2,1-3H3,(H,25,29)(H2,23,24,26);1H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QYELEQHIJCYOPN-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 458.1833164 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H27ClN6O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 458.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 [H+].CC1=CC=CC=C1NC(=O)N2CCN(CC2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC.[Cl-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [H+].CC1=CC=CC=C1NC(=O)N2CCN(CC2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC.[Cl-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 106 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 458.1833164 32 0 0 0 0 0 0 0 3 -1