About 2-[4-(3-methylbutanoylamino)anilino]-4-[[2-[methyl(sulfinato)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidine
2-[4-(3-methylbutanoylamino)anilino]-4-[[2-[methyl(sulfinato)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidine (PubChem CID 70997294) has the molecular formula C23H25F3N7O3S-
and a molecular weight of 536.56 g/mol. Its IUPAC name is 2-[4-(3-methylbutanoylamino)anilino]-4-[[2-[methyl(sulfinato)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidine.
Molecular Properties
| Compound Name | 2-[4-(3-methylbutanoylamino)anilino]-4-[[2-[methyl(sulfinato)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidine |
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| PubChem CID | 70997294 |
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| Molecular Formula | C23H25F3N7O3S- |
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| Molecular Weight | 536.56 g/mol |
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| Exact Mass | 536.17 |
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| IUPAC Name | 2-[4-(3-methylbutanoylamino)anilino]-4-[[2-[methyl(sulfinato)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidine |
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| SMILES | CC(C)CC(=O)Nc1ccc(Nc2ncc(C(F)(F)F)c(NCc3cccnc3N(C)S(=O)[O-])n2)cc1 |
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| InChI | InChI=1S/C23H26F3N7O3S/c1-14(2)11-19(34)30-16-6-8-17(9-7-16)31-22-29-13-18(23(24,25)26)20(32-22)28-12-15-5-4-10-27-21(15)33(3)37(35)36/h4-10,13-14H,11-12H2,1-3H3,(H,30,34)(H,35,36)(H2,28,29,31,32)/p-1 |
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| InChIKey | CLVFDHHEIUCFKF-UHFFFAOYSA-M |
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| XLogP | 4.46 |
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| TPSA | 135.20 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 536.56 |
| LogP ≤ 5 | 4.46 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-(3-methylbutanoylamino)anilino]-4-[[2-[methyl(sulfinato)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[4-(3-methylbutanoylamino)anilino]-4-[[2-[methyl(sulfinato)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidine (CID 70997294) is 2-[4-(3-methylbutanoylamino)anilino]-4-[[2-[methyl(sulfinato)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[4-(3-methylbutanoylamino)anilino]-4-[[2-[methyl(sulfinato)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[4-(3-methylbutanoylamino)anilino]-4-[[2-[methyl(sulfinato)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidine is CC(C)CC(=O)Nc1ccc(Nc2ncc(C(F)(F)F)c(NCc3cccnc3N(C)S(=O)[O-])n2)cc1.
What is the InChIKey of 2-[4-(3-methylbutanoylamino)anilino]-4-[[2-[methyl(sulfinato)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidine?
The InChIKey is CLVFDHHEIUCFKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H26F3N7O3S/c1-14(2)11-19(34)30-16-6-8-17(9-7-16)31-22-29-13-18(23(24,25)26)20(32-22)28-12-15-5-4-10-27-21(15)33(3)37(35)36/h4-10,13-14H,11-12H2,1-3H3,(H,30,34)(H,35,36)(H2,28,29,31,32)/p-1.
What are the key properties of 2-[4-(3-methylbutanoylamino)anilino]-4-[[2-[methyl(sulfinato)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidine?
2-[4-(3-methylbutanoylamino)anilino]-4-[[2-[methyl(sulfinato)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidine has a molecular weight of 536.56 g/mol, XLogP of 4.46, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylbutanoylamino)anilino]-4-[[2-[methyl(sulfinato)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 70997294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).