Tert-butyl 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]imidazol-1-yl]acetate;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylimidazol-4-yl)pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(4-methylimidazol-1-yl)pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylimidazol-4-yl)pyridin-2-amine
C99H99Cl10F5N22O8 — CID 157434886
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-butyl 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]imidazol-1-yl]acetate;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylimidazol-4-yl)pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(4-methylimidazol-1-yl)pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylimidazol-4-yl)pyridin-2-amine
SMILESCC(Oc1cc(-c2cn(C)cn2)cnc1N)c1c(Cl)ccc(F)c1Cl.CC(Oc1cc(-c2cn(C3CCNCC3)cn2)cnc1N)c1c(Cl)ccc(F)c1Cl.CC(Oc1cc(-c2cn(CC(=O)OC(C)(C)C)cn2)cnc1N)c1c(Cl)ccc(F)c1Cl.CC(Oc1cc(-c2cn(CCN3CCOCC3)cn2)cnc1N)c1c(Cl)ccc(F)c1Cl.Cc1cn(-c2cnc(N)c(OC(C)c3c(Cl)ccc(F)c3Cl)c2)cn1
InChIInChI=1S/C22H24Cl2FN5O2.C22H23Cl2FN4O3.C21H22Cl2FN5O.2C17H15Cl2FN4O/c1-14(20-16(23)2-3-17(25)21(20)24)32-19-10-15(11-27-22(19)26)18-12-30(13-28-18)5-4-29-6-8-31-9-7-29;1-12(19-14(23)5-6-15(25)20(19)24)31-17-7-13(8-27-21(17)26)16-9-29(11-28-16)10-18(30)32-22(2,3)4;1-12(19-15(22)2-3-16(24)20(19)23)30-18-8-13(9-27-21(18)25)17-10-29(11-28-17)14-4-6-26-7-5-14;1-9(15-11(18)3-4-12(20)16(15)19)25-14-5-10(6-22-17(14)21)13-7-24(2)8-23-13;1-9-7-24(8-23-9)11-5-14(17(21)22-6-11)25-10(2)15-12(18)3-4-13(20)16(15)19/h2-3,10-14H,4-9H2,1H3,(H2,26,27);5-9,11-12H,10H2,1-4H3,(H2,26,27);2-3,8-12,14,26H,4-7H2,1H3,(H2,25,27);3-9H,1-2H3,(H2,21,22);3-8,10H,1-2H3,(H2,21,22)
InChIKeyBQZCPYUSLDGFQR-UHFFFAOYSA-N
MW2174.55 g/mol
LogP24.33
Rot. Bonds26
About Tert-butyl 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]imidazol-1-yl]acetate;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylimidazol-4-yl)pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(4-methylimidazol-1-yl)pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylimidazol-4-yl)pyridin-2-amine
Tert-butyl 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]imidazol-1-yl]acetate;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylimidazol-4-yl)pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(4-methylimidazol-1-yl)pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylimidazol-4-yl)pyridin-2-amine (PubChem CID 157434886) has the molecular formula C99H99Cl10F5N22O8 and a molecular weight of 2174.55 g/mol. Its IUPAC name is tert-butyl 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]imidazol-1-yl]acetate;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylimidazol-4-yl)pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(4-methylimidazol-1-yl)pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylimidazol-4-yl)pyridin-2-amine.
Molecular Properties
| Compound Name | Tert-butyl 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]imidazol-1-yl]acetate;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylimidazol-4-yl)pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(4-methylimidazol-1-yl)pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylimidazol-4-yl)pyridin-2-amine |
|---|---|
| PubChem CID | 157434886 |
| Molecular Formula | C99H99Cl10F5N22O8 |
| Molecular Weight | 2174.55 g/mol |
| Exact Mass | 2168.48 |
| IUPAC Name | tert-butyl 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]imidazol-1-yl]acetate;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylimidazol-4-yl)pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(4-methylimidazol-1-yl)pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylimidazol-4-yl)pyridin-2-amine |
| SMILES | CC(Oc1cc(-c2cn(C)cn2)cnc1N)c1c(Cl)ccc(F)c1Cl.CC(Oc1cc(-c2cn(C3CCNCC3)cn2)cnc1N)c1c(Cl)ccc(F)c1Cl.CC(Oc1cc(-c2cn(CC(=O)OC(C)(C)C)cn2)cnc1N)c1c(Cl)ccc(F)c1Cl.CC(Oc1cc(-c2cn(CCN3CCOCC3)cn2)cnc1N)c1c(Cl)ccc(F)c1Cl.Cc1cn(-c2cnc(N)c(OC(C)c3c(Cl)ccc(F)c3Cl)c2)cn1 |
| InChI | InChI=1S/C22H24Cl2FN5O2.C22H23Cl2FN4O3.C21H22Cl2FN5O.2C17H15Cl2FN4O/c1-14(20-16(23)2-3-17(25)21(20)24)32-19-10-15(11-27-22(19)26)18-12-30(13-28-18)5-4-29-6-8-31-9-7-29;1-12(19-14(23)5-6-15(25)20(19)24)31-17-7-13(8-27-21(17)26)16-9-29(11-28-16)10-18(30)32-22(2,3)4;1-12(19-15(22)2-3-16(24)20(19)23)30-18-8-13(9-27-21(18)25)17-10-29(11-28-17)14-4-6-26-7-5-14;1-9(15-11(18)3-4-12(20)16(15)19)25-14-5-10(6-22-17(14)21)13-7-24(2)8-23-13;1-9-7-24(8-23-9)11-5-14(17(21)22-6-11)25-10(2)15-12(18)3-4-13(20)16(15)19/h2-3,10-14H,4-9H2,1H3,(H2,26,27);5-9,11-12H,10H2,1-4H3,(H2,26,27);2-3,8-12,14,26H,4-7H2,1H3,(H2,25,27);3-9H,1-2H3,(H2,21,22);3-8,10H,1-2H3,(H2,21,22) |
| InChIKey | BQZCPYUSLDGFQR-UHFFFAOYSA-N |
| XLogP | 24.33 |
| TPSA | 380.60 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 144 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2174.55 |
| LogP ≤ 5 | 24.33 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 30 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Tert-butyl 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]imidazol-1-yl]acetate;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylimidazol-4-yl)pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(4-methylimidazol-1-yl)pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylimidazol-4-yl)pyridin-2-amine?
The IUPAC name of Tert-butyl 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]imidazol-1-yl]acetate;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylimidazol-4-yl)pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(4-methylimidazol-1-yl)pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylimidazol-4-yl)pyridin-2-amine (CID 157434886) is tert-butyl 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]imidazol-1-yl]acetate;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylimidazol-4-yl)pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(4-methylimidazol-1-yl)pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylimidazol-4-yl)pyridin-2-amine.
What is the SMILES notation for Tert-butyl 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]imidazol-1-yl]acetate;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylimidazol-4-yl)pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(4-methylimidazol-1-yl)pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylimidazol-4-yl)pyridin-2-amine?
The canonical SMILES for Tert-butyl 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]imidazol-1-yl]acetate;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylimidazol-4-yl)pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(4-methylimidazol-1-yl)pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylimidazol-4-yl)pyridin-2-amine is CC(Oc1cc(-c2cn(C)cn2)cnc1N)c1c(Cl)ccc(F)c1Cl.CC(Oc1cc(-c2cn(C3CCNCC3)cn2)cnc1N)c1c(Cl)ccc(F)c1Cl.CC(Oc1cc(-c2cn(CC(=O)OC(C)(C)C)cn2)cnc1N)c1c(Cl)ccc(F)c1Cl.CC(Oc1cc(-c2cn(CCN3CCOCC3)cn2)cnc1N)c1c(Cl)ccc(F)c1Cl.Cc1cn(-c2cnc(N)c(OC(C)c3c(Cl)ccc(F)c3Cl)c2)cn1.
What is the InChIKey of Tert-butyl 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]imidazol-1-yl]acetate;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylimidazol-4-yl)pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(4-methylimidazol-1-yl)pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylimidazol-4-yl)pyridin-2-amine?
The InChIKey is BQZCPYUSLDGFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2FN5O2.C22H23Cl2FN4O3.C21H22Cl2FN5O.2C17H15Cl2FN4O/c1-14(20-16(23)2-3-17(25)21(20)24)32-19-10-15(11-27-22(19)26)18-12-30(13-28-18)5-4-29-6-8-31-9-7-29;1-12(19-14(23)5-6-15(25)20(19)24)31-17-7-13(8-27-21(17)26)16-9-29(11-28-16)10-18(30)32-22(2,3)4;1-12(19-15(22)2-3-16(24)20(19)23)30-18-8-13(9-27-21(18)25)17-10-29(11-28-17)14-4-6-26-7-5-14;1-9(15-11(18)3-4-12(20)16(15)19)25-14-5-10(6-22-17(14)21)13-7-24(2)8-23-13;1-9-7-24(8-23-9)11-5-14(17(21)22-6-11)25-10(2)15-12(18)3-4-13(20)16(15)19/h2-3,10-14H,4-9H2,1H3,(H2,26,27);5-9,11-12H,10H2,1-4H3,(H2,26,27);2-3,8-12,14,26H,4-7H2,1H3,(H2,25,27);3-9H,1-2H3,(H2,21,22);3-8,10H,1-2H3,(H2,21,22).
What are the key properties of Tert-butyl 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]imidazol-1-yl]acetate;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylimidazol-4-yl)pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(4-methylimidazol-1-yl)pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylimidazol-4-yl)pyridin-2-amine?
Tert-butyl 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]imidazol-1-yl]acetate;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylimidazol-4-yl)pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(4-methylimidazol-1-yl)pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylimidazol-4-yl)pyridin-2-amine has a molecular weight of 2174.55 g/mol, XLogP of 24.33, 26 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]imidazol-1-yl]acetate;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylimidazol-4-yl)pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(4-methylimidazol-1-yl)pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylimidazol-4-yl)pyridin-2-amine is sourced from PubChem (CID 157434886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157434886 — identifiers, structure, computed properties (public domain)
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