About [4-[1-[6-[(5-chloro-4-methyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate
[4-[1-[6-[(5-chloro-4-methyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate (PubChem CID 118160787) has the molecular formula C28H28ClN5O3
and a molecular weight of 518.02 g/mol. Its IUPAC name is [4-[1-[6-[(5-chloro-4-methyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate.
Molecular Properties
| Compound Name | [4-[1-[6-[(5-chloro-4-methyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate |
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| PubChem CID | 118160787 |
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| Molecular Formula | C28H28ClN5O3 |
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| Molecular Weight | 518.02 g/mol |
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| Exact Mass | 517.19 |
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| IUPAC Name | [4-[1-[6-[(5-chloro-4-methyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate |
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| SMILES | Cc1cc(Nc2cc(C)c(Cl)cn2)nc(-n2cnc(C3(O)CCC(OC(=O)c4ccccc4)CC3)c2)c1 |
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| InChI | InChI=1S/C28H28ClN5O3/c1-18-12-25(32-24-14-19(2)22(29)15-30-24)33-26(13-18)34-16-23(31-17-34)28(36)10-8-21(9-11-28)37-27(35)20-6-4-3-5-7-20/h3-7,12-17,21,36H,8-11H2,1-2H3,(H,30,32,33) |
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| InChIKey | YXDIWKDUCQXHHA-UHFFFAOYSA-N |
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| XLogP | 5.66 |
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| TPSA | 102.16 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 518.02 |
| LogP ≤ 5 | 5.66 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [4-[1-[6-[(5-chloro-4-methyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate?
The IUPAC name of [4-[1-[6-[(5-chloro-4-methyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate (CID 118160787) is [4-[1-[6-[(5-chloro-4-methyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate.
What is the SMILES notation for [4-[1-[6-[(5-chloro-4-methyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate?
The canonical SMILES for [4-[1-[6-[(5-chloro-4-methyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate is Cc1cc(Nc2cc(C)c(Cl)cn2)nc(-n2cnc(C3(O)CCC(OC(=O)c4ccccc4)CC3)c2)c1.
What is the InChIKey of [4-[1-[6-[(5-chloro-4-methyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate?
The InChIKey is YXDIWKDUCQXHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O3/c1-18-12-25(32-24-14-19(2)22(29)15-30-24)33-26(13-18)34-16-23(31-17-34)28(36)10-8-21(9-11-28)37-27(35)20-6-4-3-5-7-20/h3-7,12-17,21,36H,8-11H2,1-2H3,(H,30,32,33).
What are the key properties of [4-[1-[6-[(5-chloro-4-methyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate?
[4-[1-[6-[(5-chloro-4-methyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate has a molecular weight of 518.02 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[6-[(5-chloro-4-methyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate is sourced from PubChem (CID 118160787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).