About 4-[4-(N-(1-carbamoylcyclopropanecarbonyl)-4-fluoroanilino)-2-fluorophenoxy]-2-[3-(sulfinatoamino)anilino]pyrimidine
4-[4-(N-(1-carbamoylcyclopropanecarbonyl)-4-fluoroanilino)-2-fluorophenoxy]-2-[3-(sulfinatoamino)anilino]pyrimidine (PubChem CID 175340194) has the molecular formula C27H21F2N6O5S-
and a molecular weight of 579.57 g/mol. Its IUPAC name is 4-[4-(N-(1-carbamoylcyclopropanecarbonyl)-4-fluoroanilino)-2-fluorophenoxy]-2-[3-(sulfinatoamino)anilino]pyrimidine.
Molecular Properties
| Compound Name | 4-[4-(N-(1-carbamoylcyclopropanecarbonyl)-4-fluoroanilino)-2-fluorophenoxy]-2-[3-(sulfinatoamino)anilino]pyrimidine |
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| PubChem CID | 175340194 |
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| Molecular Formula | C27H21F2N6O5S- |
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| Molecular Weight | 579.57 g/mol |
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| Exact Mass | 579.13 |
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| IUPAC Name | 4-[4-(N-(1-carbamoylcyclopropanecarbonyl)-4-fluoroanilino)-2-fluorophenoxy]-2-[3-(sulfinatoamino)anilino]pyrimidine |
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| SMILES | NC(=O)C1(C(=O)N(c2ccc(F)cc2)c2ccc(Oc3ccnc(Nc4cccc(NS(=O)[O-])c4)n3)c(F)c2)CC1 |
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| InChI | InChI=1S/C27H22F2N6O5S/c28-16-4-6-19(7-5-16)35(25(37)27(11-12-27)24(30)36)20-8-9-22(21(29)15-20)40-23-10-13-31-26(33-23)32-17-2-1-3-18(14-17)34-41(38)39/h1-10,13-15,34H,11-12H2,(H2,30,36)(H,38,39)(H,31,32,33)/p-1 |
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| InChIKey | MBOUNYUKJFMCSE-UHFFFAOYSA-M |
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| XLogP | 4.43 |
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| TPSA | 162.60 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 | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 579.57 |
| LogP ≤ 5 | 4.43 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-(N-(1-carbamoylcyclopropanecarbonyl)-4-fluoroanilino)-2-fluorophenoxy]-2-[3-(sulfinatoamino)anilino]pyrimidine?
The IUPAC name of 4-[4-(N-(1-carbamoylcyclopropanecarbonyl)-4-fluoroanilino)-2-fluorophenoxy]-2-[3-(sulfinatoamino)anilino]pyrimidine (CID 175340194) is 4-[4-(N-(1-carbamoylcyclopropanecarbonyl)-4-fluoroanilino)-2-fluorophenoxy]-2-[3-(sulfinatoamino)anilino]pyrimidine.
What is the SMILES notation for 4-[4-(N-(1-carbamoylcyclopropanecarbonyl)-4-fluoroanilino)-2-fluorophenoxy]-2-[3-(sulfinatoamino)anilino]pyrimidine?
The canonical SMILES for 4-[4-(N-(1-carbamoylcyclopropanecarbonyl)-4-fluoroanilino)-2-fluorophenoxy]-2-[3-(sulfinatoamino)anilino]pyrimidine is NC(=O)C1(C(=O)N(c2ccc(F)cc2)c2ccc(Oc3ccnc(Nc4cccc(NS(=O)[O-])c4)n3)c(F)c2)CC1.
What is the InChIKey of 4-[4-(N-(1-carbamoylcyclopropanecarbonyl)-4-fluoroanilino)-2-fluorophenoxy]-2-[3-(sulfinatoamino)anilino]pyrimidine?
The InChIKey is MBOUNYUKJFMCSE-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H22F2N6O5S/c28-16-4-6-19(7-5-16)35(25(37)27(11-12-27)24(30)36)20-8-9-22(21(29)15-20)40-23-10-13-31-26(33-23)32-17-2-1-3-18(14-17)34-41(38)39/h1-10,13-15,34H,11-12H2,(H2,30,36)(H,38,39)(H,31,32,33)/p-1.
What are the key properties of 4-[4-(N-(1-carbamoylcyclopropanecarbonyl)-4-fluoroanilino)-2-fluorophenoxy]-2-[3-(sulfinatoamino)anilino]pyrimidine?
4-[4-(N-(1-carbamoylcyclopropanecarbonyl)-4-fluoroanilino)-2-fluorophenoxy]-2-[3-(sulfinatoamino)anilino]pyrimidine has a molecular weight of 579.57 g/mol, XLogP of 4.43, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(N-(1-carbamoylcyclopropanecarbonyl)-4-fluoroanilino)-2-fluorophenoxy]-2-[3-(sulfinatoamino)anilino]pyrimidine is sourced from PubChem (CID 175340194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).