About 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]-2-pyridinyl]phthalazin-1-one
6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]-2-pyridinyl]phthalazin-1-one (PubChem CID 86683933) has the molecular formula C28H26FN7O3
and a molecular weight of 527.56 g/mol. Its IUPAC name is 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]-2-pyridinyl]phthalazin-1-one.
Molecular Properties
| Compound Name | 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]-2-pyridinyl]phthalazin-1-one |
|---|
| PubChem CID | 86683933 |
|---|
| Molecular Formula | C28H26FN7O3 |
|---|
| Molecular Weight | 527.56 g/mol |
|---|
| Exact Mass | 527.21 |
|---|
| IUPAC Name | 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]-2-pyridinyl]phthalazin-1-one |
|---|
| SMILES | Cn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccncn2)c1=O |
|---|
| InChI | InChI=1S/C28H26FN7O3/c1-28(2,3)18-9-16-12-33-36(27(39)24(16)21(29)11-18)25-20(14-37)19(5-8-31-25)17-10-22(26(38)35(4)13-17)34-23-6-7-30-15-32-23/h5-13,15,37H,14H2,1-4H3,(H,30,32,34) |
|---|
| InChIKey | QTEIEFCDHKXATA-UHFFFAOYSA-N |
|---|
| XLogP | 3.61 |
|---|
| TPSA | 127.82 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 527.56 |
| LogP ≤ 5 | 3.61 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]-2-pyridinyl]phthalazin-1-one 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 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]-2-pyridinyl]phthalazin-1-one?
The IUPAC name of 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]-2-pyridinyl]phthalazin-1-one (CID 86683933) is 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]-2-pyridinyl]phthalazin-1-one.
What is the SMILES notation for 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]-2-pyridinyl]phthalazin-1-one?
The canonical SMILES for 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]-2-pyridinyl]phthalazin-1-one is Cn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccncn2)c1=O.
What is the InChIKey of 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]-2-pyridinyl]phthalazin-1-one?
The InChIKey is QTEIEFCDHKXATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN7O3/c1-28(2,3)18-9-16-12-33-36(27(39)24(16)21(29)11-18)25-20(14-37)19(5-8-31-25)17-10-22(26(38)35(4)13-17)34-23-6-7-30-15-32-23/h5-13,15,37H,14H2,1-4H3,(H,30,32,34).
What are the key properties of 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]-2-pyridinyl]phthalazin-1-one?
6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]-2-pyridinyl]phthalazin-1-one has a molecular weight of 527.56 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]-2-pyridinyl]phthalazin-1-one is sourced from PubChem (CID 86683933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).