1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-2-pyridinyl)ethanone;1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(4-methyl-2-pyridinyl)ethanone;2-[6-(1,1-difluoroethyl)-2-pyridinyl]-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone;1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-2-(6-methoxy-2-pyridinyl)ethanone
C93H76Cl2F5N17O9 — CID 158009374
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-2-pyridinyl)ethanone;1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(4-methyl-2-pyridinyl)ethanone;2-[6-(1,1-difluoroethyl)-2-pyridinyl]-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone;1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-2-(6-methoxy-2-pyridinyl)ethanone
SMILESCC(F)(F)c1cccc(CC(=O)c2cc(F)cc(Oc3cncnc3)c2)n1.COc1cccc(CC(=O)c2cc(F)cc(Oc3cncnc3)c2)n1.Cc1ccc(CC(=O)c2cc(Cl)cc(N(C)c3cncnc3)c2)nc1.Cc1ccnc(CC(=O)c2cc(Cl)cc(Oc3cncnc3)c2)c1.Cc1cncc(CC(=O)c2cc(F)cc(N(C)c3cncnc3)c2)c1
InChIInChI=1S/C19H17ClN4O.C19H14F3N3O2.C19H17FN4O.C18H14ClN3O2.C18H14FN3O3/c1-13-3-4-16(23-9-13)8-19(25)14-5-15(20)7-17(6-14)24(2)18-10-21-12-22-11-18;1-19(21,22)18-4-2-3-14(25-18)8-17(26)12-5-13(20)7-15(6-12)27-16-9-23-11-24-10-16;1-13-3-14(9-21-8-13)4-19(25)15-5-16(20)7-17(6-15)24(2)18-10-22-12-23-11-18;1-12-2-3-22-15(4-12)8-18(23)13-5-14(19)7-16(6-13)24-17-9-20-11-21-10-17;1-24-18-4-2-3-14(22-18)8-17(23)12-5-13(19)7-15(6-12)25-16-9-20-11-21-10-16/h3-7,9-12H,8H2,1-2H3;2-7,9-11H,8H2,1H3;3,5-12H,4H2,1-2H3;2-7,9-11H,8H2,1H3;2-7,9-11H,8H2,1H3
InChIKeyFERRIJOQNPDQQL-UHFFFAOYSA-N
MW1741.64 g/mol
LogP19.17
Rot. Bonds27
About 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-2-pyridinyl)ethanone;1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(4-methyl-2-pyridinyl)ethanone;2-[6-(1,1-difluoroethyl)-2-pyridinyl]-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone;1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-2-(6-methoxy-2-pyridinyl)ethanone
1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-2-pyridinyl)ethanone;1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(4-methyl-2-pyridinyl)ethanone;2-[6-(1,1-difluoroethyl)-2-pyridinyl]-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone;1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-2-(6-methoxy-2-pyridinyl)ethanone (PubChem CID 158009374) has the molecular formula C93H76Cl2F5N17O9 and a molecular weight of 1741.64 g/mol. Its IUPAC name is 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-2-pyridinyl)ethanone;1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(4-methyl-2-pyridinyl)ethanone;2-[6-(1,1-difluoroethyl)-2-pyridinyl]-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone;1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-2-(6-methoxy-2-pyridinyl)ethanone.
Molecular Properties
| Compound Name | 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-2-pyridinyl)ethanone;1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(4-methyl-2-pyridinyl)ethanone;2-[6-(1,1-difluoroethyl)-2-pyridinyl]-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone;1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-2-(6-methoxy-2-pyridinyl)ethanone |
|---|---|
| PubChem CID | 158009374 |
| Molecular Formula | C93H76Cl2F5N17O9 |
| Molecular Weight | 1741.64 g/mol |
| Exact Mass | 1739.53 |
| IUPAC Name | 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-2-pyridinyl)ethanone;1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(4-methyl-2-pyridinyl)ethanone;2-[6-(1,1-difluoroethyl)-2-pyridinyl]-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone;1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-2-(6-methoxy-2-pyridinyl)ethanone |
| SMILES | CC(F)(F)c1cccc(CC(=O)c2cc(F)cc(Oc3cncnc3)c2)n1.COc1cccc(CC(=O)c2cc(F)cc(Oc3cncnc3)c2)n1.Cc1ccc(CC(=O)c2cc(Cl)cc(N(C)c3cncnc3)c2)nc1.Cc1ccnc(CC(=O)c2cc(Cl)cc(Oc3cncnc3)c2)c1.Cc1cncc(CC(=O)c2cc(F)cc(N(C)c3cncnc3)c2)c1 |
| InChI | InChI=1S/C19H17ClN4O.C19H14F3N3O2.C19H17FN4O.C18H14ClN3O2.C18H14FN3O3/c1-13-3-4-16(23-9-13)8-19(25)14-5-15(20)7-17(6-14)24(2)18-10-21-12-22-11-18;1-19(21,22)18-4-2-3-14(25-18)8-17(26)12-5-13(20)7-15(6-12)27-16-9-23-11-24-10-16;1-13-3-14(9-21-8-13)4-19(25)15-5-16(20)7-17(6-15)24(2)18-10-22-12-23-11-18;1-12-2-3-22-15(4-12)8-18(23)13-5-14(19)7-16(6-13)24-17-9-20-11-21-10-17;1-24-18-4-2-3-14(22-18)8-17(23)12-5-13(19)7-15(6-12)25-16-9-20-11-21-10-16/h3-7,9-12H,8H2,1-2H3;2-7,9-11H,8H2,1H3;3,5-12H,4H2,1-2H3;2-7,9-11H,8H2,1H3;2-7,9-11H,8H2,1H3 |
| InChIKey | FERRIJOQNPDQQL-UHFFFAOYSA-N |
| XLogP | 19.17 |
| TPSA | 322.10 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 126 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1741.64 |
| LogP ≤ 5 | 19.17 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 26 |
Frequently Asked Questions
What is the IUPAC name of 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-2-pyridinyl)ethanone;1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(4-methyl-2-pyridinyl)ethanone;2-[6-(1,1-difluoroethyl)-2-pyridinyl]-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone;1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-2-(6-methoxy-2-pyridinyl)ethanone?
The IUPAC name of 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-2-pyridinyl)ethanone;1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(4-methyl-2-pyridinyl)ethanone;2-[6-(1,1-difluoroethyl)-2-pyridinyl]-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone;1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-2-(6-methoxy-2-pyridinyl)ethanone (CID 158009374) is 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-2-pyridinyl)ethanone;1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(4-methyl-2-pyridinyl)ethanone;2-[6-(1,1-difluoroethyl)-2-pyridinyl]-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone;1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-2-(6-methoxy-2-pyridinyl)ethanone.
What is the SMILES notation for 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-2-pyridinyl)ethanone;1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(4-methyl-2-pyridinyl)ethanone;2-[6-(1,1-difluoroethyl)-2-pyridinyl]-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone;1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-2-(6-methoxy-2-pyridinyl)ethanone?
The canonical SMILES for 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-2-pyridinyl)ethanone;1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(4-methyl-2-pyridinyl)ethanone;2-[6-(1,1-difluoroethyl)-2-pyridinyl]-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone;1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-2-(6-methoxy-2-pyridinyl)ethanone is CC(F)(F)c1cccc(CC(=O)c2cc(F)cc(Oc3cncnc3)c2)n1.COc1cccc(CC(=O)c2cc(F)cc(Oc3cncnc3)c2)n1.Cc1ccc(CC(=O)c2cc(Cl)cc(N(C)c3cncnc3)c2)nc1.Cc1ccnc(CC(=O)c2cc(Cl)cc(Oc3cncnc3)c2)c1.Cc1cncc(CC(=O)c2cc(F)cc(N(C)c3cncnc3)c2)c1.
What is the InChIKey of 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-2-pyridinyl)ethanone;1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(4-methyl-2-pyridinyl)ethanone;2-[6-(1,1-difluoroethyl)-2-pyridinyl]-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone;1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-2-(6-methoxy-2-pyridinyl)ethanone?
The InChIKey is FERRIJOQNPDQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O.C19H14F3N3O2.C19H17FN4O.C18H14ClN3O2.C18H14FN3O3/c1-13-3-4-16(23-9-13)8-19(25)14-5-15(20)7-17(6-14)24(2)18-10-21-12-22-11-18;1-19(21,22)18-4-2-3-14(25-18)8-17(26)12-5-13(20)7-15(6-12)27-16-9-23-11-24-10-16;1-13-3-14(9-21-8-13)4-19(25)15-5-16(20)7-17(6-15)24(2)18-10-22-12-23-11-18;1-12-2-3-22-15(4-12)8-18(23)13-5-14(19)7-16(6-13)24-17-9-20-11-21-10-17;1-24-18-4-2-3-14(22-18)8-17(23)12-5-13(19)7-15(6-12)25-16-9-20-11-21-10-16/h3-7,9-12H,8H2,1-2H3;2-7,9-11H,8H2,1H3;3,5-12H,4H2,1-2H3;2-7,9-11H,8H2,1H3;2-7,9-11H,8H2,1H3.
What are the key properties of 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-2-pyridinyl)ethanone;1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(4-methyl-2-pyridinyl)ethanone;2-[6-(1,1-difluoroethyl)-2-pyridinyl]-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone;1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-2-(6-methoxy-2-pyridinyl)ethanone?
1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-2-pyridinyl)ethanone;1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(4-methyl-2-pyridinyl)ethanone;2-[6-(1,1-difluoroethyl)-2-pyridinyl]-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone;1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-2-(6-methoxy-2-pyridinyl)ethanone has a molecular weight of 1741.64 g/mol, XLogP of 19.17, 27 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-2-pyridinyl)ethanone;1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(4-methyl-2-pyridinyl)ethanone;2-[6-(1,1-difluoroethyl)-2-pyridinyl]-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone;1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-2-(6-methoxy-2-pyridinyl)ethanone is sourced from PubChem (CID 158009374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158009374 — identifiers, structure, computed properties (public domain)
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