[9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate

C24H17F3N5O8PS — CID 86304664

About [9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate

[9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate (PubChem CID 86304664) has the molecular formula C24H17F3N5O8PS and a molecular weight of 623.46 g/mol. Its IUPAC name is [9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate
• PubChem CID: 86304664
• Molecular Formula: C24H17F3N5O8PS
• Molecular Weight: 623.46 g/mol
• Exact Mass: 623.05
• IUPAC Name: [9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate
• SMILES: CS(=O)(=O)c1ccc(-c2ccc3ncc4c(=O)n(COP(=O)(O)O)c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1
• InChI: InChI=1S/C24H17F3N5O8PS/c1-42(38,39)19-8-5-13(10-29-19)17-6-7-18-20(30-17)21-16(11-28-18)22(33)31(12-40-41(35,36)37)23(34)32(21)15-4-2-3-14(9-15)24(25,26)27/h2-11H,12H2,1H3,(H2,35,36,37)
• InChIKey: XUOMSPUIQVCVNK-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 183.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.46
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate?

The IUPAC name of [9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate (CID 86304664) is [9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate?

The canonical SMILES for [9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate is CS(=O)(=O)c1ccc(-c2ccc3ncc4c(=O)n(COP(=O)(O)O)c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1.

What is the InChIKey of [9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate?

The InChIKey is XUOMSPUIQVCVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N5O8PS/c1-42(38,39)19-8-5-13(10-29-19)17-6-7-18-20(30-17)21-16(11-28-18)22(33)31(12-40-41(35,36)37)23(34)32(21)15-4-2-3-14(9-15)24(25,26)27/h2-11H,12H2,1H3,(H2,35,36,37).

What are the key properties of [9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate?

[9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate has a molecular weight of 623.46 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 86304664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).