About 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-[methyl(pyridin-4-yl)amino]cyclohexen-1-yl]naphthalen-1-yl]urea
1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-[methyl(pyridin-4-yl)amino]cyclohexen-1-yl]naphthalen-1-yl]urea (PubChem CID 22217813) has the molecular formula C36H39N7O
and a molecular weight of 585.76 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-[methyl(pyridin-4-yl)amino]cyclohexen-1-yl]naphthalen-1-yl]urea.
Molecular Properties
| Compound Name | 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-[methyl(pyridin-4-yl)amino]cyclohexen-1-yl]naphthalen-1-yl]urea |
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| PubChem CID | 22217813 |
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| Molecular Formula | C36H39N7O |
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| Molecular Weight | 585.76 g/mol |
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| Exact Mass | 585.32 |
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| IUPAC Name | 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-[methyl(pyridin-4-yl)amino]cyclohexen-1-yl]naphthalen-1-yl]urea |
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| SMILES | Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(C3=CC(N(C)c4ccncc4)CCC3)c3ccccc23)cn1 |
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| InChI | InChI=1S/C36H39N7O/c1-24-13-14-28(23-38-24)43-34(22-33(41-43)36(2,3)4)40-35(44)39-32-16-15-29(30-11-6-7-12-31(30)32)25-9-8-10-27(21-25)42(5)26-17-19-37-20-18-26/h6-7,11-23,27H,8-10H2,1-5H3,(H2,39,40,44) |
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| InChIKey | JCQJTMOQWQNIRR-UHFFFAOYSA-N |
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| XLogP | 8.14 |
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| TPSA | 87.97 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 585.76 |
| LogP ≤ 5 | 8.14 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-[methyl(pyridin-4-yl)amino]cyclohexen-1-yl]naphthalen-1-yl]urea with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-[methyl(pyridin-4-yl)amino]cyclohexen-1-yl]naphthalen-1-yl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-[methyl(pyridin-4-yl)amino]cyclohexen-1-yl]naphthalen-1-yl]urea (CID 22217813) is 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-[methyl(pyridin-4-yl)amino]cyclohexen-1-yl]naphthalen-1-yl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-[methyl(pyridin-4-yl)amino]cyclohexen-1-yl]naphthalen-1-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-[methyl(pyridin-4-yl)amino]cyclohexen-1-yl]naphthalen-1-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(C3=CC(N(C)c4ccncc4)CCC3)c3ccccc23)cn1.
What is the InChIKey of 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-[methyl(pyridin-4-yl)amino]cyclohexen-1-yl]naphthalen-1-yl]urea?
The InChIKey is JCQJTMOQWQNIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N7O/c1-24-13-14-28(23-38-24)43-34(22-33(41-43)36(2,3)4)40-35(44)39-32-16-15-29(30-11-6-7-12-31(30)32)25-9-8-10-27(21-25)42(5)26-17-19-37-20-18-26/h6-7,11-23,27H,8-10H2,1-5H3,(H2,39,40,44).
What are the key properties of 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-[methyl(pyridin-4-yl)amino]cyclohexen-1-yl]naphthalen-1-yl]urea?
1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-[methyl(pyridin-4-yl)amino]cyclohexen-1-yl]naphthalen-1-yl]urea has a molecular weight of 585.76 g/mol, XLogP of 8.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-[methyl(pyridin-4-yl)amino]cyclohexen-1-yl]naphthalen-1-yl]urea is sourced from PubChem (CID 22217813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).