About [5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-piperidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol
[5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-piperidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol (PubChem CID 66838902) has the molecular formula C26H29Cl2FN6O
and a molecular weight of 531.46 g/mol. Its IUPAC name is [5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-piperidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol.
Molecular Properties
| Compound Name | [5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-piperidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol |
|---|
| PubChem CID | 66838902 |
|---|
| Molecular Formula | C26H29Cl2FN6O |
|---|
| Molecular Weight | 531.46 g/mol |
|---|
| Exact Mass | 530.18 |
|---|
| IUPAC Name | [5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-piperidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol |
|---|
| SMILES | CC1CN(c2ncc(CO)cc2Cl)CCN1c1cc(-c2ccc(F)c(Cl)c2)nc(N2CCCCC2)n1 |
|---|
| InChI | InChI=1S/C26H29Cl2FN6O/c1-17-15-34(25-21(28)11-18(16-36)14-30-25)9-10-35(17)24-13-23(19-5-6-22(29)20(27)12-19)31-26(32-24)33-7-3-2-4-8-33/h5-6,11-14,17,36H,2-4,7-10,15-16H2,1H3 |
|---|
| InChIKey | WGIJUBDSGJRDHQ-UHFFFAOYSA-N |
|---|
| XLogP | 5.18 |
|---|
| TPSA | 68.62 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 531.46 |
| LogP ≤ 5 | 5.18 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze [5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-piperidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol 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-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-piperidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol?
The IUPAC name of [5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-piperidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol (CID 66838902) is [5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-piperidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol.
What is the SMILES notation for [5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-piperidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol?
The canonical SMILES for [5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-piperidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol is CC1CN(c2ncc(CO)cc2Cl)CCN1c1cc(-c2ccc(F)c(Cl)c2)nc(N2CCCCC2)n1.
What is the InChIKey of [5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-piperidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol?
The InChIKey is WGIJUBDSGJRDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2FN6O/c1-17-15-34(25-21(28)11-18(16-36)14-30-25)9-10-35(17)24-13-23(19-5-6-22(29)20(27)12-19)31-26(32-24)33-7-3-2-4-8-33/h5-6,11-14,17,36H,2-4,7-10,15-16H2,1H3.
What are the key properties of [5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-piperidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol?
[5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-piperidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol has a molecular weight of 531.46 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-piperidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol is sourced from PubChem (CID 66838902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).