About (2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide
(2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide (PubChem CID 59122241) has the molecular formula C29H35N7O2
and a molecular weight of 513.65 g/mol. Its IUPAC name is (2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide.
Molecular Properties
| Compound Name | (2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide |
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| PubChem CID | 59122241 |
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| Molecular Formula | C29H35N7O2 |
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| Molecular Weight | 513.65 g/mol |
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| Exact Mass | 513.29 |
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| IUPAC Name | (2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide |
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| SMILES | [C-]#[N+]c1ccc(CNC(=O)[C@@H](CC2CCCCC2)Nc2cc(-n3cccc3)nc(N3CCOCC3)n2)cc1 |
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| InChI | InChI=1S/C29H35N7O2/c1-30-24-11-9-23(10-12-24)21-31-28(37)25(19-22-7-3-2-4-8-22)32-26-20-27(35-13-5-6-14-35)34-29(33-26)36-15-17-38-18-16-36/h5-6,9-14,20,22,25H,2-4,7-8,15-19,21H2,(H,31,37)(H,32,33,34)/t25-/m1/s1 |
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| InChIKey | OPTOSPIIZYCWFA-RUZDIDTESA-N |
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| XLogP | 4.72 |
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| TPSA | 88.67 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 513.65 |
| LogP ≤ 5 | 4.72 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide?
The IUPAC name of (2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide (CID 59122241) is (2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide.
What is the SMILES notation for (2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide?
The canonical SMILES for (2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide is [C-]#[N+]c1ccc(CNC(=O)[C@@H](CC2CCCCC2)Nc2cc(-n3cccc3)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of (2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide?
The InChIKey is OPTOSPIIZYCWFA-RUZDIDTESA-N. The full InChI is InChI=1S/C29H35N7O2/c1-30-24-11-9-23(10-12-24)21-31-28(37)25(19-22-7-3-2-4-8-22)32-26-20-27(35-13-5-6-14-35)34-29(33-26)36-15-17-38-18-16-36/h5-6,9-14,20,22,25H,2-4,7-8,15-19,21H2,(H,31,37)(H,32,33,34)/t25-/m1/s1.
What are the key properties of (2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide?
(2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide has a molecular weight of 513.65 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide is sourced from PubChem (CID 59122241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).