About 5-(2-chloro-6-methyl-4-piperazin-1-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide
5-(2-chloro-6-methyl-4-piperazin-1-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide (PubChem CID 58877238) has the molecular formula C25H29ClFN9O2
and a molecular weight of 542.02 g/mol. Its IUPAC name is 5-(2-chloro-6-methyl-4-piperazin-1-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide.
Molecular Properties
| Compound Name | 5-(2-chloro-6-methyl-4-piperazin-1-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide |
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| PubChem CID | 58877238 |
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| Molecular Formula | C25H29ClFN9O2 |
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| Molecular Weight | 542.02 g/mol |
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| Exact Mass | 541.21 |
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| IUPAC Name | 5-(2-chloro-6-methyl-4-piperazin-1-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide |
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| SMILES | Cc1cc(N2CCNCC2)cc(Cl)c1Nc1ccc(C(=O)NNc2ncc(F)c(N3CCOCC3)n2)nc1 |
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| InChI | InChI=1S/C25H29ClFN9O2/c1-16-12-18(35-6-4-28-5-7-35)13-19(26)22(16)31-17-2-3-21(29-14-17)24(37)33-34-25-30-15-20(27)23(32-25)36-8-10-38-11-9-36/h2-3,12-15,28,31H,4-11H2,1H3,(H,33,37)(H,30,32,34) |
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| InChIKey | PKZVUDQSYKVYRG-UHFFFAOYSA-N |
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| XLogP | 2.72 |
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| TPSA | 119.57 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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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 | 542.02 |
| LogP ≤ 5 | 2.72 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-(2-chloro-6-methyl-4-piperazin-1-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
The IUPAC name of 5-(2-chloro-6-methyl-4-piperazin-1-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide (CID 58877238) is 5-(2-chloro-6-methyl-4-piperazin-1-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide.
What is the SMILES notation for 5-(2-chloro-6-methyl-4-piperazin-1-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
The canonical SMILES for 5-(2-chloro-6-methyl-4-piperazin-1-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide is Cc1cc(N2CCNCC2)cc(Cl)c1Nc1ccc(C(=O)NNc2ncc(F)c(N3CCOCC3)n2)nc1.
What is the InChIKey of 5-(2-chloro-6-methyl-4-piperazin-1-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
The InChIKey is PKZVUDQSYKVYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN9O2/c1-16-12-18(35-6-4-28-5-7-35)13-19(26)22(16)31-17-2-3-21(29-14-17)24(37)33-34-25-30-15-20(27)23(32-25)36-8-10-38-11-9-36/h2-3,12-15,28,31H,4-11H2,1H3,(H,33,37)(H,30,32,34).
What are the key properties of 5-(2-chloro-6-methyl-4-piperazin-1-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
5-(2-chloro-6-methyl-4-piperazin-1-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide has a molecular weight of 542.02 g/mol, XLogP of 2.72, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-6-methyl-4-piperazin-1-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide is sourced from PubChem (CID 58877238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).