About 1-[3-(2-cyclodecylpyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-(1-iodo-4-pyrrol-1-ylpyrrolidin-3-yl)urea
1-[3-(2-cyclodecylpyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-(1-iodo-4-pyrrol-1-ylpyrrolidin-3-yl)urea (PubChem CID 146300631) has the molecular formula C33H41IN8O
and a molecular weight of 692.65 g/mol. Its IUPAC name is 1-[3-(2-cyclodecylpyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-(1-iodo-4-pyrrol-1-ylpyrrolidin-3-yl)urea.
Molecular Properties
| Compound Name | 1-[3-(2-cyclodecylpyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-(1-iodo-4-pyrrol-1-ylpyrrolidin-3-yl)urea |
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| PubChem CID | 146300631 |
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| Molecular Formula | C33H41IN8O |
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| Molecular Weight | 692.65 g/mol |
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| Exact Mass | 692.24 |
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| IUPAC Name | 1-[3-(2-cyclodecylpyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-(1-iodo-4-pyrrol-1-ylpyrrolidin-3-yl)urea |
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| SMILES | Cc1c(-c2cnc(C3CCCCCCCCC3)nc2)nn(-c2ccccc2)c1NC(=O)NC1CN(I)CC1n1cccc1 |
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| InChI | InChI=1S/C33H41IN8O/c1-24-30(26-20-35-31(36-21-26)25-14-8-5-3-2-4-6-9-15-25)39-42(27-16-10-7-11-17-27)32(24)38-33(43)37-28-22-41(34)23-29(28)40-18-12-13-19-40/h7,10-13,16-21,25,28-29H,2-6,8-9,14-15,22-23H2,1H3,(H2,37,38,43) |
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| InChIKey | HACVQCZVGYEEHV-UHFFFAOYSA-N |
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| XLogP | 7.44 |
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| TPSA | 92.90 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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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 | 692.65 |
| LogP ≤ 5 | 7.44 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-(2-cyclodecylpyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-(1-iodo-4-pyrrol-1-ylpyrrolidin-3-yl)urea?
The IUPAC name of 1-[3-(2-cyclodecylpyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-(1-iodo-4-pyrrol-1-ylpyrrolidin-3-yl)urea (CID 146300631) is 1-[3-(2-cyclodecylpyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-(1-iodo-4-pyrrol-1-ylpyrrolidin-3-yl)urea.
What is the SMILES notation for 1-[3-(2-cyclodecylpyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-(1-iodo-4-pyrrol-1-ylpyrrolidin-3-yl)urea?
The canonical SMILES for 1-[3-(2-cyclodecylpyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-(1-iodo-4-pyrrol-1-ylpyrrolidin-3-yl)urea is Cc1c(-c2cnc(C3CCCCCCCCC3)nc2)nn(-c2ccccc2)c1NC(=O)NC1CN(I)CC1n1cccc1.
What is the InChIKey of 1-[3-(2-cyclodecylpyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-(1-iodo-4-pyrrol-1-ylpyrrolidin-3-yl)urea?
The InChIKey is HACVQCZVGYEEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41IN8O/c1-24-30(26-20-35-31(36-21-26)25-14-8-5-3-2-4-6-9-15-25)39-42(27-16-10-7-11-17-27)32(24)38-33(43)37-28-22-41(34)23-29(28)40-18-12-13-19-40/h7,10-13,16-21,25,28-29H,2-6,8-9,14-15,22-23H2,1H3,(H2,37,38,43).
What are the key properties of 1-[3-(2-cyclodecylpyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-(1-iodo-4-pyrrol-1-ylpyrrolidin-3-yl)urea?
1-[3-(2-cyclodecylpyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-(1-iodo-4-pyrrol-1-ylpyrrolidin-3-yl)urea has a molecular weight of 692.65 g/mol, XLogP of 7.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-cyclodecylpyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-(1-iodo-4-pyrrol-1-ylpyrrolidin-3-yl)urea is sourced from PubChem (CID 146300631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).