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

C26H29F3N5O6P — CID 167237149

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

7-[[4-(2-dimethoxyphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(2-methylpropoxy)-2,3-dihydro-1-benzofuran-4-carboxamide (PubChem CID 167237149) has the molecular formula C26H29F3N5O6P and a molecular weight of 595.52 g/mol. Its IUPAC name is 7-[[4-(2-dimethoxyphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(2-methylpropoxy)-2,3-dihydro-1-benzofuran-4-carboxamide.

Molecular Properties

• Compound Name: 7-[[4-(2-dimethoxyphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(2-methylpropoxy)-2,3-dihydro-1-benzofuran-4-carboxamide
• PubChem CID: 167237149
• Molecular Formula: C26H29F3N5O6P
• Molecular Weight: 595.52 g/mol
• Exact Mass: 595.18
• IUPAC Name: 7-[[4-(2-dimethoxyphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(2-methylpropoxy)-2,3-dihydro-1-benzofuran-4-carboxamide
• SMILES: COP(=O)(OC)c1ccccc1Nc1nc(Nc2ccc(C(=O)NOCC(C)C)c3c2OCC3)ncc1C(F)(F)F
• InChI: InChI=1S/C26H29F3N5O6P/c1-15(2)14-40-34-24(35)17-9-10-20(22-16(17)11-12-39-22)32-25-30-13-18(26(27,28)29)23(33-25)31-19-7-5-6-8-21(19)41(36,37-3)38-4/h5-10,13,15H,11-12,14H2,1-4H3,(H,34,35)(H2,30,31,32,33)
• InChIKey: YCRLTGIDZWIOFJ-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 132.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.52
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-[[4-(2-dimethoxyphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(2-methylpropoxy)-2,3-dihydro-1-benzofuran-4-carboxamide (CID 167237149) is 7-[[4-(2-dimethoxyphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(2-methylpropoxy)-2,3-dihydro-1-benzofuran-4-carboxamide.

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

The canonical SMILES for 7-[[4-(2-dimethoxyphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(2-methylpropoxy)-2,3-dihydro-1-benzofuran-4-carboxamide is COP(=O)(OC)c1ccccc1Nc1nc(Nc2ccc(C(=O)NOCC(C)C)c3c2OCC3)ncc1C(F)(F)F.

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

The InChIKey is YCRLTGIDZWIOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N5O6P/c1-15(2)14-40-34-24(35)17-9-10-20(22-16(17)11-12-39-22)32-25-30-13-18(26(27,28)29)23(33-25)31-19-7-5-6-8-21(19)41(36,37-3)38-4/h5-10,13,15H,11-12,14H2,1-4H3,(H,34,35)(H2,30,31,32,33).

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

7-[[4-(2-dimethoxyphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(2-methylpropoxy)-2,3-dihydro-1-benzofuran-4-carboxamide has a molecular weight of 595.52 g/mol, XLogP of 5.35, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-(2-dimethoxyphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(2-methylpropoxy)-2,3-dihydro-1-benzofuran-4-carboxamide is sourced from PubChem (CID 167237149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).