[1-ethyl-2,4-dioxo-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-5-yl]methoxymethyl dihydrogen phosphate

C24H27F3N5O7P — CID 162782047

About [1-ethyl-2,4-dioxo-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-5-yl]methoxymethyl dihydrogen phosphate

[1-ethyl-2,4-dioxo-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-5-yl]methoxymethyl dihydrogen phosphate (PubChem CID 162782047) has the molecular formula C24H27F3N5O7P and a molecular weight of 585.48 g/mol. Its IUPAC name is [1-ethyl-2,4-dioxo-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-5-yl]methoxymethyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [1-ethyl-2,4-dioxo-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-5-yl]methoxymethyl dihydrogen phosphate
• PubChem CID: 162782047
• Molecular Formula: C24H27F3N5O7P
• Molecular Weight: 585.48 g/mol
• Exact Mass: 585.16
• IUPAC Name: [1-ethyl-2,4-dioxo-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-5-yl]methoxymethyl dihydrogen phosphate
• SMILES: CCCn1c(=O)c2c(n(CC)c1=O)N=C(c1cnn(Cc3cccc(C(F)(F)F)c3)c1)C2COCOP(=O)(O)O
• InChI: InChI=1S/C24H27F3N5O7P/c1-3-8-32-22(33)19-18(13-38-14-39-40(35,36)37)20(29-21(19)31(4-2)23(32)34)16-10-28-30(12-16)11-15-6-5-7-17(9-15)24(25,26)27/h5-7,9-10,12,18H,3-4,8,11,13-14H2,1-2H3,(H2,35,36,37)
• InChIKey: QAIZABPOURMBDL-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 150.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.48
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-ethyl-2,4-dioxo-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-5-yl]methoxymethyl dihydrogen phosphate?

The IUPAC name of [1-ethyl-2,4-dioxo-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-5-yl]methoxymethyl dihydrogen phosphate (CID 162782047) is [1-ethyl-2,4-dioxo-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-5-yl]methoxymethyl dihydrogen phosphate.

What is the SMILES notation for [1-ethyl-2,4-dioxo-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-5-yl]methoxymethyl dihydrogen phosphate?

The canonical SMILES for [1-ethyl-2,4-dioxo-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-5-yl]methoxymethyl dihydrogen phosphate is CCCn1c(=O)c2c(n(CC)c1=O)N=C(c1cnn(Cc3cccc(C(F)(F)F)c3)c1)C2COCOP(=O)(O)O.

What is the InChIKey of [1-ethyl-2,4-dioxo-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-5-yl]methoxymethyl dihydrogen phosphate?

The InChIKey is QAIZABPOURMBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N5O7P/c1-3-8-32-22(33)19-18(13-38-14-39-40(35,36)37)20(29-21(19)31(4-2)23(32)34)16-10-28-30(12-16)11-15-6-5-7-17(9-15)24(25,26)27/h5-7,9-10,12,18H,3-4,8,11,13-14H2,1-2H3,(H2,35,36,37).

What are the key properties of [1-ethyl-2,4-dioxo-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-5-yl]methoxymethyl dihydrogen phosphate?

[1-ethyl-2,4-dioxo-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-5-yl]methoxymethyl dihydrogen phosphate has a molecular weight of 585.48 g/mol, XLogP of 3.00, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-ethyl-2,4-dioxo-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-5-yl]methoxymethyl dihydrogen phosphate is sourced from PubChem (CID 162782047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).