About 3-benzyl-1-[1-[[4-(benzylamino)-5-cyanopyrimidin-2-yl]methyl]piperidin-4-yl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
3-benzyl-1-[1-[[4-(benzylamino)-5-cyanopyrimidin-2-yl]methyl]piperidin-4-yl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea (PubChem CID 139550302) has the molecular formula C35H36N10O
and a molecular weight of 612.74 g/mol. Its IUPAC name is 3-benzyl-1-[1-[[4-(benzylamino)-5-cyanopyrimidin-2-yl]methyl]piperidin-4-yl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea.
Molecular Properties
| Compound Name | 3-benzyl-1-[1-[[4-(benzylamino)-5-cyanopyrimidin-2-yl]methyl]piperidin-4-yl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea |
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| PubChem CID | 139550302 |
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| Molecular Formula | C35H36N10O |
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| Molecular Weight | 612.74 g/mol |
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| Exact Mass | 612.31 |
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| IUPAC Name | 3-benzyl-1-[1-[[4-(benzylamino)-5-cyanopyrimidin-2-yl]methyl]piperidin-4-yl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea |
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| SMILES | Cn1cc(-c2ccc(N(C(=O)NCc3ccccc3)C3CCN(Cc4ncc(C#N)c(NCc5ccccc5)n4)CC3)nc2)cn1 |
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| InChI | InChI=1S/C35H36N10O/c1-43-24-30(23-41-43)28-12-13-33(38-21-28)45(35(46)40-20-27-10-6-3-7-11-27)31-14-16-44(17-15-31)25-32-37-22-29(18-36)34(42-32)39-19-26-8-4-2-5-9-26/h2-13,21-24,31H,14-17,19-20,25H2,1H3,(H,40,46)(H,37,39,42) |
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| InChIKey | ASHPTSQKDKCUIE-UHFFFAOYSA-N |
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| XLogP | 5.14 |
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| TPSA | 127.89 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 612.74 |
| LogP ≤ 5 | 5.14 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 3-benzyl-1-[1-[[4-(benzylamino)-5-cyanopyrimidin-2-yl]methyl]piperidin-4-yl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?
The IUPAC name of 3-benzyl-1-[1-[[4-(benzylamino)-5-cyanopyrimidin-2-yl]methyl]piperidin-4-yl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea (CID 139550302) is 3-benzyl-1-[1-[[4-(benzylamino)-5-cyanopyrimidin-2-yl]methyl]piperidin-4-yl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea.
What is the SMILES notation for 3-benzyl-1-[1-[[4-(benzylamino)-5-cyanopyrimidin-2-yl]methyl]piperidin-4-yl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?
The canonical SMILES for 3-benzyl-1-[1-[[4-(benzylamino)-5-cyanopyrimidin-2-yl]methyl]piperidin-4-yl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea is Cn1cc(-c2ccc(N(C(=O)NCc3ccccc3)C3CCN(Cc4ncc(C#N)c(NCc5ccccc5)n4)CC3)nc2)cn1.
What is the InChIKey of 3-benzyl-1-[1-[[4-(benzylamino)-5-cyanopyrimidin-2-yl]methyl]piperidin-4-yl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?
The InChIKey is ASHPTSQKDKCUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N10O/c1-43-24-30(23-41-43)28-12-13-33(38-21-28)45(35(46)40-20-27-10-6-3-7-11-27)31-14-16-44(17-15-31)25-32-37-22-29(18-36)34(42-32)39-19-26-8-4-2-5-9-26/h2-13,21-24,31H,14-17,19-20,25H2,1H3,(H,40,46)(H,37,39,42).
What are the key properties of 3-benzyl-1-[1-[[4-(benzylamino)-5-cyanopyrimidin-2-yl]methyl]piperidin-4-yl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?
3-benzyl-1-[1-[[4-(benzylamino)-5-cyanopyrimidin-2-yl]methyl]piperidin-4-yl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea has a molecular weight of 612.74 g/mol, XLogP of 5.14, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[1-[[4-(benzylamino)-5-cyanopyrimidin-2-yl]methyl]piperidin-4-yl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea is sourced from PubChem (CID 139550302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).