176870 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 10 10 11 12 14 15 15 15 16 16 17 17 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 26 27 27 27 28 29 10 15 11 17 19 26 20 27 13 16 32 9 18 13 18 9 12 13 14 11 12 14 30 31 19 33 34 21 22 20 35 36 37 38 39 40 41 23 42 24 43 25 28 25 44 45 46 47 48 49 50 51 29 52 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 3 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 5.4641 2.866 4.5981 8.9446 8.9561 9.8622 8.0622 8.0622 6.3301 6.3301 7.1962 8.9561 7.1962 4.5981 9.8047 5.4641 9.8622 3.732 4.5981 9.7932 10.6765 10.6534 11.5367 11.5251 2 3.732 10.6418 10.6302 7.1962 7.1962 8.4041 4.9966 4.1996 6.0747 5.6762 10.3979 3.3335 4.1306 3.9875 4.386 9.2527 10.6837 12.0772 12.0584 1.69 1.4631 2.31 4.042 3.1951 3.422 10.6231 0.3372 2.3372 0.8372 4.8372 -0.6974 2.3718 0.8163 0.8372 1.8372 0.8372 1.8372 0.3372 0.3025 2.3372 0.8372 -1.2074 3.3372 1.858 0.3372 3.8372 -2.2074 -0.7175 -2.7173 -1.2274 -2.2274 0.3372 5.3372 -3.7173 -4.7172 -0.2828 2.9572 -1.0012 1.3121 1.3121 3.2295 3.9198 2.17 -0.1378 -0.1378 3.9448 3.2546 -2.5111 -0.0975 -0.9237 -2.5436 0.8741 0.0272 -0.1998 5.8741 5.6472 4.8002 -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 8 9 10 10 11 16 16 21 22 23 24 9 18 13 18 9 12 13 14 11 12 14 21 22 23 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 525 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000000000000000000000000000000000000003C6080000000000000B1F400001E00100000000C0CA19E0637F6F6C81400E01B266364088288293122A009D8203EEC988D2EE2C4F9DB863C2AEED01BCAE827B0D0130E20400142000240004080028400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-(3-ethynylphenyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AAKJLRGGTJKAMG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 393.16885622 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H23N3O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 393.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 74.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 393.16885622 29 0 0 0 0 0 0 0 1 3