About 4-(2,6-dichloroanilino)-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
4-(2,6-dichloroanilino)-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide (PubChem CID 155126782) has the molecular formula C22H22Cl2N8O2
and a molecular weight of 501.38 g/mol. Its IUPAC name is 4-(2,6-dichloroanilino)-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | 4-(2,6-dichloroanilino)-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide |
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| PubChem CID | 155126782 |
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| Molecular Formula | C22H22Cl2N8O2 |
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| Molecular Weight | 501.38 g/mol |
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| Exact Mass | 500.12 |
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| IUPAC Name | 4-(2,6-dichloroanilino)-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide |
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| SMILES | C=CC(=O)N1CCC(n2cc(Nc3ncc(C(N)=O)c(Nc4c(Cl)cccc4Cl)n3)cn2)CC1 |
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| InChI | InChI=1S/C22H22Cl2N8O2/c1-2-18(33)31-8-6-14(7-9-31)32-12-13(10-27-32)28-22-26-11-15(20(25)34)21(30-22)29-19-16(23)4-3-5-17(19)24/h2-5,10-12,14H,1,6-9H2,(H2,25,34)(H2,26,28,29,30) |
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| InChIKey | NTSMRPATWSHFAD-UHFFFAOYSA-N |
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| XLogP | 3.92 |
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| TPSA | 131.06 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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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 | 501.38 |
| LogP ≤ 5 | 3.92 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-(2,6-dichloroanilino)-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(2,6-dichloroanilino)-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide (CID 155126782) is 4-(2,6-dichloroanilino)-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(2,6-dichloroanilino)-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(2,6-dichloroanilino)-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide is C=CC(=O)N1CCC(n2cc(Nc3ncc(C(N)=O)c(Nc4c(Cl)cccc4Cl)n3)cn2)CC1.
What is the InChIKey of 4-(2,6-dichloroanilino)-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
The InChIKey is NTSMRPATWSHFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N8O2/c1-2-18(33)31-8-6-14(7-9-31)32-12-13(10-27-32)28-22-26-11-15(20(25)34)21(30-22)29-19-16(23)4-3-5-17(19)24/h2-5,10-12,14H,1,6-9H2,(H2,25,34)(H2,26,28,29,30).
What are the key properties of 4-(2,6-dichloroanilino)-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
4-(2,6-dichloroanilino)-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 501.38 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dichloroanilino)-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 155126782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).