[1-[4-(2-cyanopropan-2-yl)phenyl]-9-(6-cyano-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate

C27H20N7O6P — CID 86303429

IUPAC[1-[4-(2-cyanopropan-2-yl)phenyl]-9-(6-cyano-3-pyridinyl)-2,4-dioxopyrimido[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(-c5ccc(C#N)nc5)nc4c32)cc1
InChIInChI=1S/C27H20N7O6P/c1-27(2,14-29)17-4-7-19(8-5-17)34-24-20(25(35)33(26(34)36)15-40-41(37,38)39)13-31-22-10-9-21(32-23(22)24)16-3-6-18(11-28)30-12-16/h3-10,12-13H,15H2,1-2H3,(H2,37,38,39)
InChIKeyKWYSGBMTZSRSCQ-UHFFFAOYSA-N
MW569.47 g/mol
LogP2.90
Rot. Bonds6

About [1-[4-(2-cyanopropan-2-yl)phenyl]-9-(6-cyano-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate

[1-[4-(2-cyanopropan-2-yl)phenyl]-9-(6-cyano-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate (PubChem CID 86303429) has the molecular formula C27H20N7O6P and a molecular weight of 569.47 g/mol. Its IUPAC name is [1-[4-(2-cyanopropan-2-yl)phenyl]-9-(6-cyano-3-pyridinyl)-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-(6-cyano-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate
PubChem CID86303429
Molecular FormulaC27H20N7O6P
Molecular Weight569.47 g/mol
Exact Mass569.12
IUPAC Name[1-[4-(2-cyanopropan-2-yl)phenyl]-9-(6-cyano-3-pyridinyl)-2,4-dioxopyrimido[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(-c5ccc(C#N)nc5)nc4c32)cc1
InChIInChI=1S/C27H20N7O6P/c1-27(2,14-29)17-4-7-19(8-5-17)34-24-20(25(35)33(26(34)36)15-40-41(37,38)39)13-31-22-10-9-21(32-23(22)24)16-3-6-18(11-28)30-12-16/h3-10,12-13H,15H2,1-2H3,(H2,37,38,39)
InChIKeyKWYSGBMTZSRSCQ-UHFFFAOYSA-N
XLogP2.90
TPSA197.01 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.47
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [1-[4-(2-cyanopropan-2-yl)phenyl]-9-(6-cyano-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-cyanopropan-2-yl)phenyl]-9-(6-cyano-3-pyridinyl)-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-(6-cyano-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate (CID 86303429) is [1-[4-(2-cyanopropan-2-yl)phenyl]-9-(6-cyano-3-pyridinyl)-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-(6-cyano-3-pyridinyl)-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-(6-cyano-3-pyridinyl)-2,4-dioxopyrimido[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(-c5ccc(C#N)nc5)nc4c32)cc1.
What is the InChIKey of [1-[4-(2-cyanopropan-2-yl)phenyl]-9-(6-cyano-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate?
The InChIKey is KWYSGBMTZSRSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N7O6P/c1-27(2,14-29)17-4-7-19(8-5-17)34-24-20(25(35)33(26(34)36)15-40-41(37,38)39)13-31-22-10-9-21(32-23(22)24)16-3-6-18(11-28)30-12-16/h3-10,12-13H,15H2,1-2H3,(H2,37,38,39).
What are the key properties of [1-[4-(2-cyanopropan-2-yl)phenyl]-9-(6-cyano-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate?
[1-[4-(2-cyanopropan-2-yl)phenyl]-9-(6-cyano-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate has a molecular weight of 569.47 g/mol, XLogP of 2.90, 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-(6-cyano-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 86303429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).