About 2-[(2-amino-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(2-chloro-4-isocyanophenyl)methyl]-3-cyclohexylpropanamide
2-[(2-amino-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(2-chloro-4-isocyanophenyl)methyl]-3-cyclohexylpropanamide (PubChem CID 20814504) has the molecular formula C25H28ClN7O
and a molecular weight of 478.00 g/mol. Its IUPAC name is 2-[(2-amino-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(2-chloro-4-isocyanophenyl)methyl]-3-cyclohexylpropanamide.
Molecular Properties
| Compound Name | 2-[(2-amino-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(2-chloro-4-isocyanophenyl)methyl]-3-cyclohexylpropanamide |
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| PubChem CID | 20814504 |
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| Molecular Formula | C25H28ClN7O |
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| Molecular Weight | 478.00 g/mol |
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| Exact Mass | 477.20 |
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| IUPAC Name | 2-[(2-amino-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(2-chloro-4-isocyanophenyl)methyl]-3-cyclohexylpropanamide |
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| SMILES | [C-]#[N+]c1ccc(CNC(=O)C(CC2CCCCC2)Nc2cc(-n3cccc3)nc(N)n2)c(Cl)c1 |
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| InChI | InChI=1S/C25H28ClN7O/c1-28-19-10-9-18(20(26)14-19)16-29-24(34)21(13-17-7-3-2-4-8-17)30-22-15-23(32-25(27)31-22)33-11-5-6-12-33/h5-6,9-12,14-15,17,21H,2-4,7-8,13,16H2,(H,29,34)(H3,27,30,31,32) |
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| InChIKey | NGNPMMVDFLUVAN-UHFFFAOYSA-N |
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| XLogP | 5.12 |
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| TPSA | 102.22 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 478.00 |
| LogP ≤ 5 | 5.12 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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 2-[(2-amino-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(2-chloro-4-isocyanophenyl)methyl]-3-cyclohexylpropanamide?
The IUPAC name of 2-[(2-amino-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(2-chloro-4-isocyanophenyl)methyl]-3-cyclohexylpropanamide (CID 20814504) is 2-[(2-amino-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(2-chloro-4-isocyanophenyl)methyl]-3-cyclohexylpropanamide.
What is the SMILES notation for 2-[(2-amino-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(2-chloro-4-isocyanophenyl)methyl]-3-cyclohexylpropanamide?
The canonical SMILES for 2-[(2-amino-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(2-chloro-4-isocyanophenyl)methyl]-3-cyclohexylpropanamide is [C-]#[N+]c1ccc(CNC(=O)C(CC2CCCCC2)Nc2cc(-n3cccc3)nc(N)n2)c(Cl)c1.
What is the InChIKey of 2-[(2-amino-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(2-chloro-4-isocyanophenyl)methyl]-3-cyclohexylpropanamide?
The InChIKey is NGNPMMVDFLUVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN7O/c1-28-19-10-9-18(20(26)14-19)16-29-24(34)21(13-17-7-3-2-4-8-17)30-22-15-23(32-25(27)31-22)33-11-5-6-12-33/h5-6,9-12,14-15,17,21H,2-4,7-8,13,16H2,(H,29,34)(H3,27,30,31,32).
What are the key properties of 2-[(2-amino-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(2-chloro-4-isocyanophenyl)methyl]-3-cyclohexylpropanamide?
2-[(2-amino-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(2-chloro-4-isocyanophenyl)methyl]-3-cyclohexylpropanamide has a molecular weight of 478.00 g/mol, XLogP of 5.12, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(2-chloro-4-isocyanophenyl)methyl]-3-cyclohexylpropanamide is sourced from PubChem (CID 20814504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).