About 3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea
3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea (PubChem CID 150898194) has the molecular formula C30H33N11O2
and a molecular weight of 579.67 g/mol. Its IUPAC name is 3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea.
Molecular Properties
| Compound Name | 3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea |
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| PubChem CID | 150898194 |
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| Molecular Formula | C30H33N11O2 |
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| Molecular Weight | 579.67 g/mol |
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| Exact Mass | 579.28 |
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| IUPAC Name | 3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea |
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| SMILES | Cn1cc(-c2cnc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ncc(C#N)c(NC5COC5)n4)CC3)cn2)cn1 |
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| InChI | InChI=1S/C30H33N11O2/c1-40-17-22(14-36-40)26-15-33-27(16-32-26)41(30(42)35-12-20-5-3-2-4-6-20)25-9-7-23(8-10-25)38-29-34-13-21(11-31)28(39-29)37-24-18-43-19-24/h2-6,13-17,23-25H,7-10,12,18-19H2,1H3,(H,35,42)(H2,34,37,38,39) |
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| InChIKey | KZLJBHFCYPAPEL-UHFFFAOYSA-N |
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| XLogP | 3.49 |
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| TPSA | 158.80 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 9 |
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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 | 579.67 |
| LogP ≤ 5 | 3.49 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 11 |
Analyze 3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea?
The IUPAC name of 3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea (CID 150898194) is 3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea.
What is the SMILES notation for 3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea?
The canonical SMILES for 3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea is Cn1cc(-c2cnc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ncc(C#N)c(NC5COC5)n4)CC3)cn2)cn1.
What is the InChIKey of 3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea?
The InChIKey is KZLJBHFCYPAPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N11O2/c1-40-17-22(14-36-40)26-15-33-27(16-32-26)41(30(42)35-12-20-5-3-2-4-6-20)25-9-7-23(8-10-25)38-29-34-13-21(11-31)28(39-29)37-24-18-43-19-24/h2-6,13-17,23-25H,7-10,12,18-19H2,1H3,(H,35,42)(H2,34,37,38,39).
What are the key properties of 3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea?
3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea has a molecular weight of 579.67 g/mol, XLogP of 3.49, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea is sourced from PubChem (CID 150898194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).