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

C25H20N5O6PS — CID 86304197

IUPAC[1-[4-(2-cyanopropan-2-yl)phenyl]-2,4-dioxo-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate
SMILESCC(C)(C#N)c1ccc(-n2c(=O)n(COP(=O)(O)O)c(=O)c3cnc4ccc(-c5ccsc5)nc4c32)cc1
InChIInChI=1S/C25H20N5O6PS/c1-25(2,13-26)16-3-5-17(6-4-16)30-22-18(23(31)29(24(30)32)14-36-37(33,34)35)11-27-20-8-7-19(28-21(20)22)15-9-10-38-12-15/h3-12H,14H2,1-2H3,(H2,33,34,35)
InChIKeyQXXMNUNYZXANAD-UHFFFAOYSA-N
MW549.51 g/mol
LogP3.69
Rot. Bonds6

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

[1-[4-(2-cyanopropan-2-yl)phenyl]-2,4-dioxo-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate (PubChem CID 86304197) has the molecular formula C25H20N5O6PS and a molecular weight of 549.51 g/mol. Its IUPAC name is [1-[4-(2-cyanopropan-2-yl)phenyl]-2,4-dioxo-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[1-[4-(2-cyanopropan-2-yl)phenyl]-2,4-dioxo-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate
PubChem CID86304197
Molecular FormulaC25H20N5O6PS
Molecular Weight549.51 g/mol
Exact Mass549.09
IUPAC Name[1-[4-(2-cyanopropan-2-yl)phenyl]-2,4-dioxo-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate
SMILESCC(C)(C#N)c1ccc(-n2c(=O)n(COP(=O)(O)O)c(=O)c3cnc4ccc(-c5ccsc5)nc4c32)cc1
InChIInChI=1S/C25H20N5O6PS/c1-25(2,13-26)16-3-5-17(6-4-16)30-22-18(23(31)29(24(30)32)14-36-37(33,34)35)11-27-20-8-7-19(28-21(20)22)15-9-10-38-12-15/h3-12H,14H2,1-2H3,(H2,33,34,35)
InChIKeyQXXMNUNYZXANAD-UHFFFAOYSA-N
XLogP3.69
TPSA160.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.51
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-cyanopropan-2-yl)phenyl]-2,4-dioxo-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate?
The IUPAC name of [1-[4-(2-cyanopropan-2-yl)phenyl]-2,4-dioxo-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate (CID 86304197) is [1-[4-(2-cyanopropan-2-yl)phenyl]-2,4-dioxo-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [1-[4-(2-cyanopropan-2-yl)phenyl]-2,4-dioxo-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate?
The canonical SMILES for [1-[4-(2-cyanopropan-2-yl)phenyl]-2,4-dioxo-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate is CC(C)(C#N)c1ccc(-n2c(=O)n(COP(=O)(O)O)c(=O)c3cnc4ccc(-c5ccsc5)nc4c32)cc1.
What is the InChIKey of [1-[4-(2-cyanopropan-2-yl)phenyl]-2,4-dioxo-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate?
The InChIKey is QXXMNUNYZXANAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N5O6PS/c1-25(2,13-26)16-3-5-17(6-4-16)30-22-18(23(31)29(24(30)32)14-36-37(33,34)35)11-27-20-8-7-19(28-21(20)22)15-9-10-38-12-15/h3-12H,14H2,1-2H3,(H2,33,34,35).
What are the key properties of [1-[4-(2-cyanopropan-2-yl)phenyl]-2,4-dioxo-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate?
[1-[4-(2-cyanopropan-2-yl)phenyl]-2,4-dioxo-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate has a molecular weight of 549.51 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-cyanopropan-2-yl)phenyl]-2,4-dioxo-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 86304197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).