[1-[4-(2-cyanopropan-2-yl)phenyl]-9-(1-methylpyrazol-4-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate

C25H22N7O6P — CID 86304195

About [1-[4-(2-cyanopropan-2-yl)phenyl]-9-(1-methylpyrazol-4-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate

[1-[4-(2-cyanopropan-2-yl)phenyl]-9-(1-methylpyrazol-4-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate (PubChem CID 86304195) has the molecular formula C25H22N7O6P and a molecular weight of 547.47 g/mol. Its IUPAC name is [1-[4-(2-cyanopropan-2-yl)phenyl]-9-(1-methylpyrazol-4-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [1-[4-(2-cyanopropan-2-yl)phenyl]-9-(1-methylpyrazol-4-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate
• PubChem CID: 86304195
• Molecular Formula: C25H22N7O6P
• Molecular Weight: 547.47 g/mol
• Exact Mass: 547.14
• IUPAC Name: [1-[4-(2-cyanopropan-2-yl)phenyl]-9-(1-methylpyrazol-4-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate
• SMILES: Cn1cc(-c2ccc3ncc4c(=O)n(COP(=O)(O)O)c(=O)n(-c5ccc(C(C)(C)C#N)cc5)c4c3n2)cn1
• InChI: InChI=1S/C25H22N7O6P/c1-25(2,13-26)16-4-6-17(7-5-16)32-22-18(23(33)31(24(32)34)14-38-39(35,36)37)11-27-20-9-8-19(29-21(20)22)15-10-28-30(3)12-15/h4-12H,14H2,1-3H3,(H2,35,36,37)
• InChIKey: FCMMEKMKJBDLGS-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 178.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.47
LogP ≤ 5	2.36
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 [1-[4-(2-cyanopropan-2-yl)phenyl]-9-(1-methylpyrazol-4-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate?

The IUPAC name of [1-[4-(2-cyanopropan-2-yl)phenyl]-9-(1-methylpyrazol-4-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate (CID 86304195) is [1-[4-(2-cyanopropan-2-yl)phenyl]-9-(1-methylpyrazol-4-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [1-[4-(2-cyanopropan-2-yl)phenyl]-9-(1-methylpyrazol-4-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate?

The canonical SMILES for [1-[4-(2-cyanopropan-2-yl)phenyl]-9-(1-methylpyrazol-4-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate is Cn1cc(-c2ccc3ncc4c(=O)n(COP(=O)(O)O)c(=O)n(-c5ccc(C(C)(C)C#N)cc5)c4c3n2)cn1.

What is the InChIKey of [1-[4-(2-cyanopropan-2-yl)phenyl]-9-(1-methylpyrazol-4-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate?

The InChIKey is FCMMEKMKJBDLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N7O6P/c1-25(2,13-26)16-4-6-17(7-5-16)32-22-18(23(33)31(24(32)34)14-38-39(35,36)37)11-27-20-9-8-19(29-21(20)22)15-10-28-30(3)12-15/h4-12H,14H2,1-3H3,(H2,35,36,37).

What are the key properties of [1-[4-(2-cyanopropan-2-yl)phenyl]-9-(1-methylpyrazol-4-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate?

[1-[4-(2-cyanopropan-2-yl)phenyl]-9-(1-methylpyrazol-4-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate has a molecular weight of 547.47 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-(2-cyanopropan-2-yl)phenyl]-9-(1-methylpyrazol-4-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 86304195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).