[2,4-dimethyl-3-[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]oxy-hydroxy-oxophosphanium

C26H33F3N6O5PS+ — CID 162622263

About [2,4-dimethyl-3-[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]oxy-hydroxy-oxophosphanium

[2,4-dimethyl-3-[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 162622263) has the molecular formula C26H33F3N6O5PS+ and a molecular weight of 629.62 g/mol. Its IUPAC name is [2,4-dimethyl-3-[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [2,4-dimethyl-3-[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]oxy-hydroxy-oxophosphanium
• PubChem CID: 162622263
• Molecular Formula: C26H33F3N6O5PS+
• Molecular Weight: 629.62 g/mol
• Exact Mass: 629.19
• IUPAC Name: [2,4-dimethyl-3-[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]oxy-hydroxy-oxophosphanium
• SMILES: CC(C)C(O[P+](=O)O)(c1cccc(Nc2ncc(C(F)(F)F)c(NCc3cccnc3N(C)S(C)(=O)=O)n2)c1)C(C)C
• InChI: InChI=1S/C26H32F3N6O5PS/c1-16(2)25(17(3)4,40-41(36)37)19-10-7-11-20(13-19)33-24-32-15-21(26(27,28)29)22(34-24)31-14-18-9-8-12-30-23(18)35(5)42(6,38)39/h7-13,15-17H,14H2,1-6H3,(H2-,31,32,33,34,36,37)/p+1
• InChIKey: DLJXBGQCAYWAPI-UHFFFAOYSA-O
• XLogP: 5.82
• TPSA: 146.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.62
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
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 [2,4-dimethyl-3-[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]oxy-hydroxy-oxophosphanium?

The IUPAC name of [2,4-dimethyl-3-[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]oxy-hydroxy-oxophosphanium (CID 162622263) is [2,4-dimethyl-3-[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]oxy-hydroxy-oxophosphanium.

What is the SMILES notation for [2,4-dimethyl-3-[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]oxy-hydroxy-oxophosphanium?

The canonical SMILES for [2,4-dimethyl-3-[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]oxy-hydroxy-oxophosphanium is CC(C)C(O[P+](=O)O)(c1cccc(Nc2ncc(C(F)(F)F)c(NCc3cccnc3N(C)S(C)(=O)=O)n2)c1)C(C)C.

What is the InChIKey of [2,4-dimethyl-3-[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]oxy-hydroxy-oxophosphanium?

The InChIKey is DLJXBGQCAYWAPI-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H32F3N6O5PS/c1-16(2)25(17(3)4,40-41(36)37)19-10-7-11-20(13-19)33-24-32-15-21(26(27,28)29)22(34-24)31-14-18-9-8-12-30-23(18)35(5)42(6,38)39/h7-13,15-17H,14H2,1-6H3,(H2-,31,32,33,34,36,37)/p+1.

What are the key properties of [2,4-dimethyl-3-[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]oxy-hydroxy-oxophosphanium?

[2,4-dimethyl-3-[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 629.62 g/mol, XLogP of 5.82, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dimethyl-3-[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 162622263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).