About 2-methyl-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]pyrazole-3-carboxamide
2-methyl-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]pyrazole-3-carboxamide (PubChem CID 46965345) has the molecular formula C20H21N7O2S
and a molecular weight of 423.50 g/mol. Its IUPAC name is 2-methyl-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]pyrazole-3-carboxamide.
Molecular Properties
| Compound Name | 2-methyl-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]pyrazole-3-carboxamide |
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| PubChem CID | 46965345 |
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| Molecular Formula | C20H21N7O2S |
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| Molecular Weight | 423.50 g/mol |
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| Exact Mass | 423.15 |
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| IUPAC Name | 2-methyl-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]pyrazole-3-carboxamide |
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| SMILES | Cc1cc(-c2cnc(NCCNC(=O)c3ccnn3C)nc2-c2ccc(C)s2)on1 |
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| InChI | InChI=1S/C20H21N7O2S/c1-12-10-16(29-26-12)14-11-23-20(25-18(14)17-5-4-13(2)30-17)22-9-8-21-19(28)15-6-7-24-27(15)3/h4-7,10-11H,8-9H2,1-3H3,(H,21,28)(H,22,23,25) |
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| InChIKey | LTQVCKKLAIZXTI-UHFFFAOYSA-N |
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| XLogP | 3.05 |
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| TPSA | 110.76 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 30 |
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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 | 423.50 |
| LogP ≤ 5 | 3.05 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-methyl-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]pyrazole-3-carboxamide?
The IUPAC name of 2-methyl-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]pyrazole-3-carboxamide (CID 46965345) is 2-methyl-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]pyrazole-3-carboxamide?
The canonical SMILES for 2-methyl-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]pyrazole-3-carboxamide is Cc1cc(-c2cnc(NCCNC(=O)c3ccnn3C)nc2-c2ccc(C)s2)on1.
What is the InChIKey of 2-methyl-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]pyrazole-3-carboxamide?
The InChIKey is LTQVCKKLAIZXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2S/c1-12-10-16(29-26-12)14-11-23-20(25-18(14)17-5-4-13(2)30-17)22-9-8-21-19(28)15-6-7-24-27(15)3/h4-7,10-11H,8-9H2,1-3H3,(H,21,28)(H,22,23,25).
What are the key properties of 2-methyl-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]pyrazole-3-carboxamide?
2-methyl-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]pyrazole-3-carboxamide has a molecular weight of 423.50 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]pyrazole-3-carboxamide is sourced from PubChem (CID 46965345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).