About [5-amino-4-[(5-phenylmethoxypyrimidin-2-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
[5-amino-4-[(5-phenylmethoxypyrimidin-2-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone (PubChem CID 134547397) has the molecular formula C24H21F4N5O2
and a molecular weight of 487.46 g/mol. Its IUPAC name is [5-amino-4-[(5-phenylmethoxypyrimidin-2-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone.
Molecular Properties
| Compound Name | [5-amino-4-[(5-phenylmethoxypyrimidin-2-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone |
|---|
| PubChem CID | 134547397 |
|---|
| Molecular Formula | C24H21F4N5O2 |
|---|
| Molecular Weight | 487.46 g/mol |
|---|
| Exact Mass | 487.16 |
|---|
| IUPAC Name | [5-amino-4-[(5-phenylmethoxypyrimidin-2-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone |
|---|
| SMILES | NC1=C(Nc2ncc(OCc3ccccc3)cn2)CCN(C(=O)c2cccc(C(F)(F)F)c2F)C1 |
|---|
| InChI | InChI=1S/C24H21F4N5O2/c25-21-17(7-4-8-18(21)24(26,27)28)22(34)33-10-9-20(19(29)13-33)32-23-30-11-16(12-31-23)35-14-15-5-2-1-3-6-15/h1-8,11-12H,9-10,13-14,29H2,(H,30,31,32) |
|---|
| InChIKey | VSHNXMMIBBIHDL-UHFFFAOYSA-N |
|---|
| XLogP | 4.34 |
|---|
| TPSA | 93.37 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 487.46 |
| LogP ≤ 5 | 4.34 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze [5-amino-4-[(5-phenylmethoxypyrimidin-2-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of [5-amino-4-[(5-phenylmethoxypyrimidin-2-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [5-amino-4-[(5-phenylmethoxypyrimidin-2-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone (CID 134547397) is [5-amino-4-[(5-phenylmethoxypyrimidin-2-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [5-amino-4-[(5-phenylmethoxypyrimidin-2-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [5-amino-4-[(5-phenylmethoxypyrimidin-2-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone is NC1=C(Nc2ncc(OCc3ccccc3)cn2)CCN(C(=O)c2cccc(C(F)(F)F)c2F)C1.
What is the InChIKey of [5-amino-4-[(5-phenylmethoxypyrimidin-2-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone?
The InChIKey is VSHNXMMIBBIHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N5O2/c25-21-17(7-4-8-18(21)24(26,27)28)22(34)33-10-9-20(19(29)13-33)32-23-30-11-16(12-31-23)35-14-15-5-2-1-3-6-15/h1-8,11-12H,9-10,13-14,29H2,(H,30,31,32).
What are the key properties of [5-amino-4-[(5-phenylmethoxypyrimidin-2-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone?
[5-amino-4-[(5-phenylmethoxypyrimidin-2-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone has a molecular weight of 487.46 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-4-[(5-phenylmethoxypyrimidin-2-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 134547397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).