About N-(cyanomethyl)-4-[2-[[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]pyrimidin-4-yl]benzamide
N-(cyanomethyl)-4-[2-[[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]pyrimidin-4-yl]benzamide (PubChem CID 161234006) has the molecular formula C29H31N5O3
and a molecular weight of 497.60 g/mol. Its IUPAC name is N-(cyanomethyl)-4-[2-[[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]pyrimidin-4-yl]benzamide.
Molecular Properties
| Compound Name | N-(cyanomethyl)-4-[2-[[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]pyrimidin-4-yl]benzamide |
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| PubChem CID | 161234006 |
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| Molecular Formula | C29H31N5O3 |
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| Molecular Weight | 497.60 g/mol |
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| Exact Mass | 497.24 |
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| IUPAC Name | N-(cyanomethyl)-4-[2-[[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]pyrimidin-4-yl]benzamide |
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| SMILES | COc1cc(C(=O)CC2CCN(C)CC2)ccc1Cc1nccc(-c2ccc(C(=O)NCC#N)cc2)n1 |
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| InChI | InChI=1S/C29H31N5O3/c1-34-15-10-20(11-16-34)17-26(35)23-7-8-24(27(18-23)37-2)19-28-31-13-9-25(33-28)21-3-5-22(6-4-21)29(36)32-14-12-30/h3-9,13,18,20H,10-11,14-17,19H2,1-2H3,(H,32,36) |
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| InChIKey | UZCYWAOWJZXALW-UHFFFAOYSA-N |
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| XLogP | 3.91 |
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| TPSA | 108.21 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 497.60 |
| LogP ≤ 5 | 3.91 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyanamide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(cyanomethyl)-4-[2-[[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]pyrimidin-4-yl]benzamide?
The IUPAC name of N-(cyanomethyl)-4-[2-[[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]pyrimidin-4-yl]benzamide (CID 161234006) is N-(cyanomethyl)-4-[2-[[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-(cyanomethyl)-4-[2-[[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]pyrimidin-4-yl]benzamide?
The canonical SMILES for N-(cyanomethyl)-4-[2-[[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]pyrimidin-4-yl]benzamide is COc1cc(C(=O)CC2CCN(C)CC2)ccc1Cc1nccc(-c2ccc(C(=O)NCC#N)cc2)n1.
What is the InChIKey of N-(cyanomethyl)-4-[2-[[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]pyrimidin-4-yl]benzamide?
The InChIKey is UZCYWAOWJZXALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-34-15-10-20(11-16-34)17-26(35)23-7-8-24(27(18-23)37-2)19-28-31-13-9-25(33-28)21-3-5-22(6-4-21)29(36)32-14-12-30/h3-9,13,18,20H,10-11,14-17,19H2,1-2H3,(H,32,36).
What are the key properties of N-(cyanomethyl)-4-[2-[[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]pyrimidin-4-yl]benzamide?
N-(cyanomethyl)-4-[2-[[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]pyrimidin-4-yl]benzamide has a molecular weight of 497.60 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-[2-[[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 161234006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).