68518539 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 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 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 3 4 4 5 5 6 6 6 7 7 7 8 9 9 10 11 12 12 13 13 14 14 15 15 15 16 16 17 17 17 18 18 19 19 20 20 21 23 23 24 24 26 26 26 27 27 27 25 27 22 8 12 15 8 11 10 11 13 22 35 17 46 47 9 10 14 16 13 18 19 28 29 20 30 31 32 33 21 34 22 26 36 23 37 24 38 21 39 40 25 41 25 42 43 44 45 48 49 50 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 17 7 22 26 36 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 8.1301 8.1301 4.666 5.5321 4.666 6.3981 8.1301 4.666 3.8 3.8 5.5321 5.5321 6.3981 2.9061 3.8 2.9061 7.2641 5.5321 6.3981 2 2 7.2641 6.3981 7.2641 7.2641 6.3981 8.1301 6.6101 7.0087 2.9132 3.49 3.2631 4.11 2.9132 5.8612 7.801 4.9951 6.3981 1.4643 1.4643 6.3981 7.801 6.7081 5.8612 6.0881 8.1301 8.6671 7.5101 8.1301 8.7501 -3.81 2.19 -1.81 -0.31 1.19 2.19 4.19 -0.81 -0.31 0.69 0.69 -2.31 1.19 -0.8447 -2.31 1.2247 3.69 -3.31 -1.81 -0.3308 0.7108 2.69 -3.81 -2.31 -3.31 4.19 -4.81 0.6074 1.2977 -1.4646 -1.7731 -2.62 -2.8469 1.8446 2.5 3.38 -3.62 -1.19 -0.6429 1.0229 -4.43 -2 4.7269 4.5 3.6531 4.81 3.88 -4.81 -5.43 -4.81 8 8 8 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 4 4 5 5 8 9 9 10 12 12 14 16 17 18 19 20 23 24 8 11 10 11 9 10 14 16 18 19 20 21 7 23 24 21 25 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 483 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000000000000003C6080000000000000B1F400001E00100000000C2CC19F0633F6F7C81400A803277274008288292122A00998A1BE6C988C6EE2C4F9DB9434286CD613C8E827B0C0000E00400000000200000080000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N-[[4-(4-methoxy-N-methyl-anilino)quinazolin-2-yl]methyl]propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N-[[4-(4-methoxy-N-methylanilino)-2-quinazolinyl]methyl]propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-<I>N</I>-[[4-(4-methoxy-<I>N</I>-methylanilino)quinazolin-2-yl]methyl]propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N-[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methyl]propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-azanyl-N-[[4-[(4-methoxyphenyl)-methyl-amino]quinazolin-2-yl]methyl]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N-[[4-(4-methoxy-N-methyl-anilino)quinazolin-2-yl]methyl]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H23N5O2/c1-13(21)20(26)22-12-18-23-17-7-5-4-6-16(17)19(24-18)25(2)14-8-10-15(27-3)11-9-14/h4-11,13H,12,21H2,1-3H3,(H,22,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WVKBLCCZHVTLPT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.18517499 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H23N5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)NCC1=NC2=CC=CC=C2C(=N1)N(C)C3=CC=C(C=C3)OC)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)NCC1=NC2=CC=CC=C2C(=N1)N(C)C3=CC=C(C=C3)OC)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 93.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.18517499 27 1 0 1 0 0 0 0 1 -1