71296112 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 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 5 6 6 7 7 8 8 8 9 9 9 10 11 12 13 15 15 16 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 26 27 28 28 28 29 10 16 15 22 19 26 22 28 14 17 34 12 18 14 18 10 11 15 11 12 14 13 30 13 31 32 33 19 35 36 20 21 37 38 39 23 40 24 41 42 43 25 27 25 44 45 46 47 48 29 49 50 51 52 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 5.4641 4.5981 4.5981 2.866 8.9446 8.9561 9.8622 6.3301 8.0622 6.3301 7.1962 8.0622 7.1962 8.9561 5.4641 5.4641 9.8047 9.8622 4.5981 9.7932 10.6765 3.732 10.6534 11.5367 11.5251 3.732 10.6418 2 10.6302 7.1962 7.1962 5.0656 5.8626 8.4041 6.0747 5.6762 10.3979 3.9875 4.386 9.2527 10.6837 3.3335 4.1306 12.0772 12.0584 4.042 3.1951 3.422 1.69 1.4631 2.31 10.6231 2.3372 0.8372 4.8372 0.8372 -0.6974 2.3718 0.8163 0.8372 0.8372 1.8372 0.3372 1.8372 2.3372 0.3025 0.3372 3.3372 -1.2074 1.858 3.8372 -2.2074 -0.7175 0.3372 -2.7173 -1.2274 -2.2274 5.3372 -3.7173 0.3372 -4.7172 -0.2828 2.9572 -0.1378 -0.1378 -1.0012 3.2295 3.9198 2.17 3.9448 3.2546 -2.5111 -0.0975 -0.1378 -0.1378 -0.9237 -2.5436 5.8741 5.6472 4.8002 0.8741 0.0272 -0.1998 -5.3372 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 8 9 9 9 10 12 17 17 20 21 23 24 12 18 14 18 10 11 11 12 14 13 13 20 21 23 24 25 25 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 1 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 00000371E07B38000000000000000000000000000000000000003C6080000000000000B1F400001E00100000000C0CA19E0737FEF6C81400E01B266364088288293122A009D8203E6C989D2FE2C4F9DBA63C28EFD01BCEE82790D0630E28000242000A00005000048400140000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(methoxymethoxymethyl)quinazolin-4-amine 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 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 IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(methoxymethoxymethyl)quinazolin-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(methoxymethoxymethyl)quinazolin-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3-ethynylphenyl)-[7-(2-methoxyethoxy)-6-(methoxymethoxymethyl)quinazolin-4-yl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H23N3O4/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) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VSUJYBBGBYMRLH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.16885622 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H23N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.4 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 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 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 2021.05.07 393.16885622 29 0 0 0 0 0 0 0 1 -1