7-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-2,3-dihydro-1-benzofuran-4-carboxamide

C23H23F3N5O3P — CID 166150090

About 7-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-2,3-dihydro-1-benzofuran-4-carboxamide

7-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-2,3-dihydro-1-benzofuran-4-carboxamide (PubChem CID 166150090) has the molecular formula C23H23F3N5O3P and a molecular weight of 505.44 g/mol. Its IUPAC name is 7-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-2,3-dihydro-1-benzofuran-4-carboxamide.

Molecular Properties

• Compound Name: 7-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-2,3-dihydro-1-benzofuran-4-carboxamide
• PubChem CID: 166150090
• Molecular Formula: C23H23F3N5O3P
• Molecular Weight: 505.44 g/mol
• Exact Mass: 505.15
• IUPAC Name: 7-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-2,3-dihydro-1-benzofuran-4-carboxamide
• SMILES: CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccccc3P(C)(C)=O)n2)c2c1CCO2
• InChI: InChI=1S/C23H23F3N5O3P/c1-27-21(32)14-8-9-17(19-13(14)10-11-34-19)30-22-28-12-15(23(24,25)26)20(31-22)29-16-6-4-5-7-18(16)35(2,3)33/h4-9,12H,10-11H2,1-3H3,(H,27,32)(H2,28,29,30,31)
• InChIKey: DLPHCCAXGYSHSC-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 105.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.44
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-2,3-dihydro-1-benzofuran-4-carboxamide?

The IUPAC name of 7-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-2,3-dihydro-1-benzofuran-4-carboxamide (CID 166150090) is 7-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-2,3-dihydro-1-benzofuran-4-carboxamide.

What is the SMILES notation for 7-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-2,3-dihydro-1-benzofuran-4-carboxamide?

The canonical SMILES for 7-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-2,3-dihydro-1-benzofuran-4-carboxamide is CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccccc3P(C)(C)=O)n2)c2c1CCO2.

What is the InChIKey of 7-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-2,3-dihydro-1-benzofuran-4-carboxamide?

The InChIKey is DLPHCCAXGYSHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N5O3P/c1-27-21(32)14-8-9-17(19-13(14)10-11-34-19)30-22-28-12-15(23(24,25)26)20(31-22)29-16-6-4-5-7-18(16)35(2,3)33/h4-9,12H,10-11H2,1-3H3,(H,27,32)(H2,28,29,30,31).

What are the key properties of 7-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-2,3-dihydro-1-benzofuran-4-carboxamide?

7-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-2,3-dihydro-1-benzofuran-4-carboxamide has a molecular weight of 505.44 g/mol, XLogP of 4.53, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-2,3-dihydro-1-benzofuran-4-carboxamide is sourced from PubChem (CID 166150090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).