[1,5-dimethoxy-3-[3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]phosphonic acid

C27H33F3N5O7P — CID 67253951

About [1,5-dimethoxy-3-[3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]phosphonic acid

[1,5-dimethoxy-3-[3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]phosphonic acid (PubChem CID 67253951) has the molecular formula C27H33F3N5O7P and a molecular weight of 627.56 g/mol. Its IUPAC name is [1,5-dimethoxy-3-[3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]phosphonic acid.

Molecular Properties

• Compound Name: [1,5-dimethoxy-3-[3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]phosphonic acid
• PubChem CID: 67253951
• Molecular Formula: C27H33F3N5O7P
• Molecular Weight: 627.56 g/mol
• Exact Mass: 627.21
• IUPAC Name: [1,5-dimethoxy-3-[3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]phosphonic acid
• SMILES: CNC(=O)c1ccccc1Nc1nc(Nc2ccc(C(CCOC)(CCOC)P(=O)(O)O)cc2OC)ncc1C(F)(F)F
• InChI: InChI=1S/C27H33F3N5O7P/c1-31-24(36)18-7-5-6-8-20(18)33-23-19(27(28,29)30)16-32-25(35-23)34-21-10-9-17(15-22(21)42-4)26(11-13-40-2,12-14-41-3)43(37,38)39/h5-10,15-16H,11-14H2,1-4H3,(H,31,36)(H2,37,38,39)(H2,32,33,34,35)
• InChIKey: FCIBDEODEIBWRS-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 164.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.56
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1,5-dimethoxy-3-[3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]phosphonic acid?

The IUPAC name of [1,5-dimethoxy-3-[3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]phosphonic acid (CID 67253951) is [1,5-dimethoxy-3-[3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]phosphonic acid.

What is the SMILES notation for [1,5-dimethoxy-3-[3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]phosphonic acid?

The canonical SMILES for [1,5-dimethoxy-3-[3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]phosphonic acid is CNC(=O)c1ccccc1Nc1nc(Nc2ccc(C(CCOC)(CCOC)P(=O)(O)O)cc2OC)ncc1C(F)(F)F.

What is the InChIKey of [1,5-dimethoxy-3-[3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]phosphonic acid?

The InChIKey is FCIBDEODEIBWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N5O7P/c1-31-24(36)18-7-5-6-8-20(18)33-23-19(27(28,29)30)16-32-25(35-23)34-21-10-9-17(15-22(21)42-4)26(11-13-40-2,12-14-41-3)43(37,38)39/h5-10,15-16H,11-14H2,1-4H3,(H,31,36)(H2,37,38,39)(H2,32,33,34,35).

What are the key properties of [1,5-dimethoxy-3-[3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]phosphonic acid?

[1,5-dimethoxy-3-[3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]phosphonic acid has a molecular weight of 627.56 g/mol, XLogP of 4.80, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1,5-dimethoxy-3-[3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]phosphonic acid is sourced from PubChem (CID 67253951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).