42601033 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 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 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 2 2 3 3 3 4 4 4 5 5 6 7 8 8 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 27 29 29 30 30 31 32 32 32 33 33 33 15 32 28 33 6 9 13 6 12 34 7 9 7 8 10 14 16 11 35 15 17 19 36 37 20 38 18 39 18 21 40 22 23 41 24 25 21 42 43 26 44 27 45 29 46 30 47 28 48 28 49 31 50 31 51 52 53 54 55 56 57 58 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 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 9.2619 9.7619 3.732 4.9889 4.6783 4.6783 5.2619 6.2619 3.732 6.7619 7.7619 4.3211 2.866 6.7619 8.2619 2.866 8.2619 7.7619 4.6318 2 2 7.7619 9.2619 5.6103 3.9639 8.2619 9.7619 9.2619 5.9209 4.2746 5.2531 9.7619 10.7619 5.5956 6.4519 3.7742 3.9385 2.866 6.4519 2.866 8.0719 1.4631 1.4631 7.1419 9.5719 6.0243 3.3572 7.9519 10.3819 6.5276 3.8605 5.4457 10.2988 10.0719 9.2249 10.7619 11.3819 10.7619 -0.5105 -4.8406 -0.0105 1.2448 -1.3152 0.2942 -0.5105 -0.5105 -1.0105 -1.3765 -1.3765 1.9891 0.4895 0.3555 -0.5105 -1.5105 -2.2425 0.3555 2.9396 -0.0105 -1.0105 -3.1086 -2.2425 3.1458 3.6839 -3.9746 -3.1086 -3.9746 4.0963 4.6344 4.8406 0.3555 -4.8406 1.3726 -1.9135 2.2811 1.5012 1.1095 0.8925 -2.1305 0.8925 0.2995 -1.3205 -3.1086 -1.7056 2.6843 3.556 -4.5115 -3.1086 4.2242 5.0959 5.4299 0.0455 0.8925 0.6655 -5.4606 -4.8406 -4.2206 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 3 5 5 6 8 8 9 10 11 13 14 15 16 17 17 19 19 20 22 23 24 25 26 27 29 30 6 9 13 7 9 7 10 14 16 11 15 20 18 18 21 22 23 24 25 21 26 27 29 30 28 28 31 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 590 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30000000000000000000000000000001600000003C60C100000000005801F400001E00100000000C0CC19F063FB69FCC1C00A0033667640082882D3132A009D8A03E7C988C6EE2C4B99B9430286CC013C8E82790D0F30EA0000200000800004000040000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-benzyl-2-[4-methoxy-3-(4-methoxyphenyl)phenyl]imidazo[1,2-a]pyridin-3-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-methoxy-3-(4-methoxyphenyl)phenyl]-N-(phenylmethyl)-3-imidazo[1,2-a]pyridinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-benzyl-2-[4-methoxy-3-(4-methoxyphenyl)phenyl]imidazo[1,2-a]pyridin-3-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-benzyl-2-[4-methoxy-3-(4-methoxyphenyl)phenyl]imidazo[1,2-a]pyridin-3-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-methoxy-3-(4-methoxyphenyl)phenyl]-N-(phenylmethyl)imidazo[1,2-a]pyridin-3-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzyl-[2-[4-methoxy-3-(4-methoxyphenyl)phenyl]imidazo[1,2-a]pyridin-3-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H25N3O2/c1-32-23-14-11-21(12-15-23)24-18-22(13-16-25(24)33-2)27-28(29-19-20-8-4-3-5-9-20)31-17-7-6-10-26(31)30-27/h3-18,29H,19H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZTVPEKIWFPYNGM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.19467705 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H25N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C2=C(C=CC(=C2)C3=C(N4C=CC=CC4=N3)NCC5=CC=CC=C5)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C2=C(C=CC(=C2)C3=C(N4C=CC=CC4=N3)NCC5=CC=CC=C5)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 47.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.19467705 33 0 0 0 0 0 0 0 1 -1