71296111 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 8 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 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 12 13 14 16 16 17 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27 27 28 29 29 29 30 54 11 17 16 23 20 27 23 29 15 18 35 13 19 15 19 11 12 16 12 13 15 14 31 14 32 33 34 20 36 37 21 22 38 39 40 24 41 25 42 43 44 26 28 26 45 46 47 48 49 30 50 51 52 53 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 3 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 12.6275 4.001 3.135 3.135 1.403 7.4815 7.4931 8.3991 4.8671 6.5991 4.8671 5.7331 6.5991 5.7331 7.4931 4.001 4.001 8.3417 8.3991 3.135 8.3301 9.2134 2.269 9.1903 10.0736 10.062 2.269 9.1787 0.5369 9.1672 5.7331 5.7331 3.6025 4.3996 6.941 4.6116 4.2131 8.9349 2.5244 2.923 7.7896 9.2206 1.8705 2.6675 10.6141 10.5954 2.579 1.732 1.959 0.2269 0 0.8469 9.16 13.6275 5.354 7.6743 6.1743 10.1743 6.1743 4.6397 7.709 6.1535 6.1743 6.1743 7.1743 5.6743 7.1743 7.6743 5.6396 5.6743 8.6743 4.1297 7.1951 9.1743 3.1298 4.6197 5.6743 2.6198 4.1097 3.1098 10.6743 1.6199 5.6743 0.62 5.0543 8.2943 5.1994 5.1994 4.336 8.5666 9.2569 7.5072 9.282 8.5917 2.826 5.2396 5.1994 5.1994 4.4135 2.7936 11.2112 10.9843 10.1374 6.2112 5.3643 5.1374 0 5.354 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 9 10 10 10 11 13 18 18 21 22 24 25 13 19 15 19 11 12 12 13 15 14 14 21 22 24 25 26 26 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 525 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B38000400000000000000000000000000000000003C6080000000000000B1F400001E00100000000C0CA19E0737FEF6C81400E01B266364088288293122A009D8203E6C989D2FE2C4F9DBA63C28EFD01BCEE82790D0630E28000242000A00005000048400140000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(methoxymethoxymethyl)quinazolin-4-amine;hydrochloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(methoxymethoxymethyl)-4-quinazolinamine;hydrochloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(methoxymethoxymethyl)quinazolin-4-amine;hydrochloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(methoxymethoxymethyl)quinazolin-4-amine;hydrochloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(methoxymethoxymethyl)quinazolin-4-amine;hydrochloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3-ethynylphenyl)-[7-(2-methoxyethoxy)-6-(methoxymethoxymethyl)quinazolin-4-yl]amine;hydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H23N3O4.ClH/c1-4-16-6-5-7-18(10-16)25-22-19-11-17(13-28-15-27-3)21(29-9-8-26-2)12-20(19)23-14-24-22;/h1,5-7,10-12,14H,8-9,13,15H2,2-3H3,(H,23,24,25);1H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YIEBQLOYWGFCQV-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.1455339 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H24ClN3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COCCOC1=CC2=C(C=C1COCOC)C(=NC=N2)NC3=CC=CC(=C3)C#C.Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COCCOC1=CC2=C(C=C1COCOC)C(=NC=N2)NC3=CC=CC(=C3)C#C.Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 74.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.1455339 30 0 0 0 0 0 0 0 2 -1