(2-ethylphenyl)-[[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid

C28H30F3N6O4PS — CID 67254827

About (2-ethylphenyl)-[[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid

(2-ethylphenyl)-[[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid (PubChem CID 67254827) has the molecular formula C28H30F3N6O4PS and a molecular weight of 634.62 g/mol. Its IUPAC name is (2-ethylphenyl)-[[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid.

Molecular Properties

• Compound Name: (2-ethylphenyl)-[[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid
• PubChem CID: 67254827
• Molecular Formula: C28H30F3N6O4PS
• Molecular Weight: 634.62 g/mol
• Exact Mass: 634.17
• IUPAC Name: (2-ethylphenyl)-[[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid
• SMILES: CCc1ccccc1P(=O)(O)Cc1cccc(Nc2ncc(C(F)(F)F)c(NCc3cccnc3N(C)S(C)(=O)=O)n2)c1
• InChI: InChI=1S/C28H30F3N6O4PS/c1-4-20-10-5-6-13-24(20)42(38,39)18-19-9-7-12-22(15-19)35-27-34-17-23(28(29,30)31)25(36-27)33-16-21-11-8-14-32-26(21)37(2)43(3,40)41/h5-15,17H,4,16,18H2,1-3H3,(H,38,39)(H2,33,34,35,36)
• InChIKey: VXNWNAGXDZESRH-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 137.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.62
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-ethylphenyl)-[[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid?

The IUPAC name of (2-ethylphenyl)-[[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid (CID 67254827) is (2-ethylphenyl)-[[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid.

What is the SMILES notation for (2-ethylphenyl)-[[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid?

The canonical SMILES for (2-ethylphenyl)-[[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid is CCc1ccccc1P(=O)(O)Cc1cccc(Nc2ncc(C(F)(F)F)c(NCc3cccnc3N(C)S(C)(=O)=O)n2)c1.

What is the InChIKey of (2-ethylphenyl)-[[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid?

The InChIKey is VXNWNAGXDZESRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N6O4PS/c1-4-20-10-5-6-13-24(20)42(38,39)18-19-9-7-12-22(15-19)35-27-34-17-23(28(29,30)31)25(36-27)33-16-21-11-8-14-32-26(21)37(2)43(3,40)41/h5-15,17H,4,16,18H2,1-3H3,(H,38,39)(H2,33,34,35,36).

What are the key properties of (2-ethylphenyl)-[[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid?

(2-ethylphenyl)-[[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid has a molecular weight of 634.62 g/mol, XLogP of 5.30, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2-ethylphenyl)-[[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid is sourced from PubChem (CID 67254827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).