About 4-[4-[5-chloro-2-methoxy-6-methyl-3-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]phenyl]pyrazol-1-yl]piperidine-1-carboxylic acid
4-[4-[5-chloro-2-methoxy-6-methyl-3-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]phenyl]pyrazol-1-yl]piperidine-1-carboxylic acid (PubChem CID 88536241) has the molecular formula C29H35ClN8O4
and a molecular weight of 595.10 g/mol. Its IUPAC name is 4-[4-[5-chloro-2-methoxy-6-methyl-3-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]phenyl]pyrazol-1-yl]piperidine-1-carboxylic acid.
Molecular Properties
| Compound Name | 4-[4-[5-chloro-2-methoxy-6-methyl-3-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]phenyl]pyrazol-1-yl]piperidine-1-carboxylic acid |
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| PubChem CID | 88536241 |
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| Molecular Formula | C29H35ClN8O4 |
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| Molecular Weight | 595.10 g/mol |
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| Exact Mass | 594.25 |
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| IUPAC Name | 4-[4-[5-chloro-2-methoxy-6-methyl-3-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]phenyl]pyrazol-1-yl]piperidine-1-carboxylic acid |
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| SMILES | COc1c(C(C)Nc2ncnc3c2ncn3C2CCCCO2)cc(Cl)c(C)c1-c1cnn(C2CCN(C(=O)O)CC2)c1 |
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| InChI | InChI=1S/C29H35ClN8O4/c1-17-22(30)12-21(18(2)35-27-25-28(32-15-31-27)37(16-33-25)23-6-4-5-11-42-23)26(41-3)24(17)19-13-34-38(14-19)20-7-9-36(10-8-20)29(39)40/h12-16,18,20,23H,4-11H2,1-3H3,(H,39,40)(H,31,32,35) |
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| InChIKey | XLYUAPQAKRXUTQ-UHFFFAOYSA-N |
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| XLogP | 5.85 |
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| TPSA | 132.45 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 595.10 |
| LogP ≤ 5 | 5.85 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-[5-chloro-2-methoxy-6-methyl-3-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]phenyl]pyrazol-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[5-chloro-2-methoxy-6-methyl-3-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]phenyl]pyrazol-1-yl]piperidine-1-carboxylic acid (CID 88536241) is 4-[4-[5-chloro-2-methoxy-6-methyl-3-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]phenyl]pyrazol-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[5-chloro-2-methoxy-6-methyl-3-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]phenyl]pyrazol-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[5-chloro-2-methoxy-6-methyl-3-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]phenyl]pyrazol-1-yl]piperidine-1-carboxylic acid is COc1c(C(C)Nc2ncnc3c2ncn3C2CCCCO2)cc(Cl)c(C)c1-c1cnn(C2CCN(C(=O)O)CC2)c1.
What is the InChIKey of 4-[4-[5-chloro-2-methoxy-6-methyl-3-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]phenyl]pyrazol-1-yl]piperidine-1-carboxylic acid?
The InChIKey is XLYUAPQAKRXUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN8O4/c1-17-22(30)12-21(18(2)35-27-25-28(32-15-31-27)37(16-33-25)23-6-4-5-11-42-23)26(41-3)24(17)19-13-34-38(14-19)20-7-9-36(10-8-20)29(39)40/h12-16,18,20,23H,4-11H2,1-3H3,(H,39,40)(H,31,32,35).
What are the key properties of 4-[4-[5-chloro-2-methoxy-6-methyl-3-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]phenyl]pyrazol-1-yl]piperidine-1-carboxylic acid?
4-[4-[5-chloro-2-methoxy-6-methyl-3-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]phenyl]pyrazol-1-yl]piperidine-1-carboxylic acid has a molecular weight of 595.10 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-chloro-2-methoxy-6-methyl-3-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]phenyl]pyrazol-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 88536241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).