About 1-[3-tert-butyl-1-(2-methylpyrimidin-5-yl)pyrazol-5-yl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
1-[3-tert-butyl-1-(2-methylpyrimidin-5-yl)pyrazol-5-yl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (PubChem CID 22217746) has the molecular formula C33H36N8O2
and a molecular weight of 576.71 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(2-methylpyrimidin-5-yl)pyrazol-5-yl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.
Molecular Properties
| Compound Name | 1-[3-tert-butyl-1-(2-methylpyrimidin-5-yl)pyrazol-5-yl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea |
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| PubChem CID | 22217746 |
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| Molecular Formula | C33H36N8O2 |
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| Molecular Weight | 576.71 g/mol |
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| Exact Mass | 576.30 |
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| IUPAC Name | 1-[3-tert-butyl-1-(2-methylpyrimidin-5-yl)pyrazol-5-yl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea |
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| SMILES | Cc1ncc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cn1 |
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| InChI | InChI=1S/C33H36N8O2/c1-22-34-19-25(20-35-22)41-31(17-30(39-41)33(2,3)4)38-32(42)37-29-12-11-26(27-7-5-6-8-28(27)29)23-9-10-24(36-18-23)21-40-13-15-43-16-14-40/h5-12,17-20H,13-16,21H2,1-4H3,(H2,37,38,42) |
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| InChIKey | FRPYEOALLMIMQH-UHFFFAOYSA-N |
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| XLogP | 5.96 |
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| TPSA | 110.09 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 | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 576.71 |
| LogP ≤ 5 | 5.96 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-tert-butyl-1-(2-methylpyrimidin-5-yl)pyrazol-5-yl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(2-methylpyrimidin-5-yl)pyrazol-5-yl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (CID 22217746) is 1-[3-tert-butyl-1-(2-methylpyrimidin-5-yl)pyrazol-5-yl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(2-methylpyrimidin-5-yl)pyrazol-5-yl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(2-methylpyrimidin-5-yl)pyrazol-5-yl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is Cc1ncc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cn1.
What is the InChIKey of 1-[3-tert-butyl-1-(2-methylpyrimidin-5-yl)pyrazol-5-yl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The InChIKey is FRPYEOALLMIMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N8O2/c1-22-34-19-25(20-35-22)41-31(17-30(39-41)33(2,3)4)38-32(42)37-29-12-11-26(27-7-5-6-8-28(27)29)23-9-10-24(36-18-23)21-40-13-15-43-16-14-40/h5-12,17-20H,13-16,21H2,1-4H3,(H2,37,38,42).
What are the key properties of 1-[3-tert-butyl-1-(2-methylpyrimidin-5-yl)pyrazol-5-yl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
1-[3-tert-butyl-1-(2-methylpyrimidin-5-yl)pyrazol-5-yl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea has a molecular weight of 576.71 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(2-methylpyrimidin-5-yl)pyrazol-5-yl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is sourced from PubChem (CID 22217746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).