About (2S)-2-[4-[7-amino-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
(2S)-2-[4-[7-amino-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid (PubChem CID 87421879) has the molecular formula C23H21BrFN7O2
and a molecular weight of 526.37 g/mol. Its IUPAC name is (2S)-2-[4-[7-amino-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid.
Molecular Properties
| Compound Name | (2S)-2-[4-[7-amino-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid |
|---|
| PubChem CID | 87421879 |
|---|
| Molecular Formula | C23H21BrFN7O2 |
|---|
| Molecular Weight | 526.37 g/mol |
|---|
| Exact Mass | 525.09 |
|---|
| IUPAC Name | (2S)-2-[4-[7-amino-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid |
|---|
| SMILES | Nc1c(Br)c(C2CCC([C@H](F)C(=O)O)CC2)nc2c(-c3ccc(-c4ncccn4)nc3)cnn12 |
|---|
| InChI | InChI=1S/C23H21BrFN7O2/c24-17-19(13-4-2-12(3-5-13)18(25)23(33)34)31-22-15(11-30-32(22)20(17)26)14-6-7-16(29-10-14)21-27-8-1-9-28-21/h1,6-13,18H,2-5,26H2,(H,33,34)/t12?,13?,18-/m0/s1 |
|---|
| InChIKey | NHPLRTYYZPTHAM-KJBLDROHSA-N |
|---|
| XLogP | 4.29 |
|---|
| TPSA | 132.18 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 526.37 |
| LogP ≤ 5 | 4.29 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze (2S)-2-[4-[7-amino-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid 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 (2S)-2-[4-[7-amino-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
The IUPAC name of (2S)-2-[4-[7-amino-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid (CID 87421879) is (2S)-2-[4-[7-amino-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid.
What is the SMILES notation for (2S)-2-[4-[7-amino-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
The canonical SMILES for (2S)-2-[4-[7-amino-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid is Nc1c(Br)c(C2CCC([C@H](F)C(=O)O)CC2)nc2c(-c3ccc(-c4ncccn4)nc3)cnn12.
What is the InChIKey of (2S)-2-[4-[7-amino-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
The InChIKey is NHPLRTYYZPTHAM-KJBLDROHSA-N. The full InChI is InChI=1S/C23H21BrFN7O2/c24-17-19(13-4-2-12(3-5-13)18(25)23(33)34)31-22-15(11-30-32(22)20(17)26)14-6-7-16(29-10-14)21-27-8-1-9-28-21/h1,6-13,18H,2-5,26H2,(H,33,34)/t12?,13?,18-/m0/s1.
What are the key properties of (2S)-2-[4-[7-amino-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
(2S)-2-[4-[7-amino-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid has a molecular weight of 526.37 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[7-amino-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid is sourced from PubChem (CID 87421879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).