About ethyl 6-[(4-chloro-2-pyridinyl)amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate
ethyl 6-[(4-chloro-2-pyridinyl)amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate (PubChem CID 129033588) has the molecular formula C27H30ClN5O3
and a molecular weight of 508.02 g/mol. Its IUPAC name is ethyl 6-[(4-chloro-2-pyridinyl)amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate.
Molecular Properties
| Compound Name | ethyl 6-[(4-chloro-2-pyridinyl)amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate |
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| PubChem CID | 129033588 |
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| Molecular Formula | C27H30ClN5O3 |
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| Molecular Weight | 508.02 g/mol |
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| Exact Mass | 507.20 |
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| IUPAC Name | ethyl 6-[(4-chloro-2-pyridinyl)amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate |
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| SMILES | [H]/N=C(/c1c(-c2ccc(N3CCOCC3)cc2)cc(C(=O)OCC)nc1Nc1cc(Cl)ccn1)C(C)C |
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| InChI | InChI=1S/C27H30ClN5O3/c1-4-36-27(34)22-16-21(18-5-7-20(8-6-18)33-11-13-35-14-12-33)24(25(29)17(2)3)26(31-22)32-23-15-19(28)9-10-30-23/h5-10,15-17,29H,4,11-14H2,1-3H3,(H,30,31,32)/b29-25+ |
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| InChIKey | IUUPBIQDQQHNNI-XLVZBRSZSA-N |
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| XLogP | 5.58 |
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| TPSA | 100.43 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 508.02 |
| LogP ≤ 5 | 5.58 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 6-[(4-chloro-2-pyridinyl)amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[(4-chloro-2-pyridinyl)amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate (CID 129033588) is ethyl 6-[(4-chloro-2-pyridinyl)amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[(4-chloro-2-pyridinyl)amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[(4-chloro-2-pyridinyl)amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate is [H]/N=C(/c1c(-c2ccc(N3CCOCC3)cc2)cc(C(=O)OCC)nc1Nc1cc(Cl)ccn1)C(C)C.
What is the InChIKey of ethyl 6-[(4-chloro-2-pyridinyl)amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate?
The InChIKey is IUUPBIQDQQHNNI-XLVZBRSZSA-N. The full InChI is InChI=1S/C27H30ClN5O3/c1-4-36-27(34)22-16-21(18-5-7-20(8-6-18)33-11-13-35-14-12-33)24(25(29)17(2)3)26(31-22)32-23-15-19(28)9-10-30-23/h5-10,15-17,29H,4,11-14H2,1-3H3,(H,30,31,32)/b29-25+.
What are the key properties of ethyl 6-[(4-chloro-2-pyridinyl)amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate?
ethyl 6-[(4-chloro-2-pyridinyl)amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate has a molecular weight of 508.02 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(4-chloro-2-pyridinyl)amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate is sourced from PubChem (CID 129033588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).