About [5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol
[5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol (PubChem CID 11534179) has the molecular formula C27H32Cl2FN7O
and a molecular weight of 560.51 g/mol. Its IUPAC name is [5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol.
Molecular Properties
| Compound Name | [5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol |
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| PubChem CID | 11534179 |
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| Molecular Formula | C27H32Cl2FN7O |
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| Molecular Weight | 560.51 g/mol |
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| Exact Mass | 559.20 |
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| IUPAC Name | [5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol |
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| SMILES | CCCN1CCN(c2nc(-c3ccc(F)c(Cl)c3)cc(N3CCN(c4ncc(CO)cc4Cl)CC3)n2)CC1 |
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| InChI | InChI=1S/C27H32Cl2FN7O/c1-2-5-34-6-8-37(9-7-34)27-32-24(20-3-4-23(30)21(28)15-20)16-25(33-27)35-10-12-36(13-11-35)26-22(29)14-19(18-38)17-31-26/h3-4,14-17,38H,2,5-13,18H2,1H3 |
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| InChIKey | OSGRWHAORUEJSO-UHFFFAOYSA-N |
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| XLogP | 4.34 |
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| TPSA | 71.86 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 560.51 |
| LogP ≤ 5 | 4.34 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol?
The IUPAC name of [5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol (CID 11534179) is [5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol.
What is the SMILES notation for [5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol?
The canonical SMILES for [5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol is CCCN1CCN(c2nc(-c3ccc(F)c(Cl)c3)cc(N3CCN(c4ncc(CO)cc4Cl)CC3)n2)CC1.
What is the InChIKey of [5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol?
The InChIKey is OSGRWHAORUEJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2FN7O/c1-2-5-34-6-8-37(9-7-34)27-32-24(20-3-4-23(30)21(28)15-20)16-25(33-27)35-10-12-36(13-11-35)26-22(29)14-19(18-38)17-31-26/h3-4,14-17,38H,2,5-13,18H2,1H3.
What are the key properties of [5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol?
[5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol has a molecular weight of 560.51 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol is sourced from PubChem (CID 11534179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).