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

C26H22N7O6P — CID 86303274

IUPAC[9-(6-amino-3-pyridinyl)-1-[4-(2-cyanopropan-2-yl)phenyl]-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(N)nc5)nc4c32)cc1
InChIInChI=1S/C26H22N7O6P/c1-26(2,13-27)16-4-6-17(7-5-16)33-23-18(24(34)32(25(33)35)14-39-40(36,37)38)12-29-20-9-8-19(31-22(20)23)15-3-10-21(28)30-11-15/h3-12H,14H2,1-2H3,(H2,28,30)(H2,36,37,38)
InChIKeyQXLUATCAGRIFFC-UHFFFAOYSA-N
MW559.48 g/mol
LogP2.61
Rot. Bonds6

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

[9-(6-amino-3-pyridinyl)-1-[4-(2-cyanopropan-2-yl)phenyl]-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate (PubChem CID 86303274) has the molecular formula C26H22N7O6P and a molecular weight of 559.48 g/mol. Its IUPAC name is [9-(6-amino-3-pyridinyl)-1-[4-(2-cyanopropan-2-yl)phenyl]-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[9-(6-amino-3-pyridinyl)-1-[4-(2-cyanopropan-2-yl)phenyl]-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate
PubChem CID86303274
Molecular FormulaC26H22N7O6P
Molecular Weight559.48 g/mol
Exact Mass559.14
IUPAC Name[9-(6-amino-3-pyridinyl)-1-[4-(2-cyanopropan-2-yl)phenyl]-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(N)nc5)nc4c32)cc1
InChIInChI=1S/C26H22N7O6P/c1-26(2,13-27)16-4-6-17(7-5-16)33-23-18(24(34)32(25(33)35)14-39-40(36,37)38)12-29-20-9-8-19(31-22(20)23)15-3-10-21(28)30-11-15/h3-12H,14H2,1-2H3,(H2,28,30)(H2,36,37,38)
InChIKeyQXLUATCAGRIFFC-UHFFFAOYSA-N
XLogP2.61
TPSA199.24 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.48
LogP ≤ 52.61
H-Bond Donors ≤ 53
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 [9-(6-amino-3-pyridinyl)-1-[4-(2-cyanopropan-2-yl)phenyl]-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 [9-(6-amino-3-pyridinyl)-1-[4-(2-cyanopropan-2-yl)phenyl]-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate?
The IUPAC name of [9-(6-amino-3-pyridinyl)-1-[4-(2-cyanopropan-2-yl)phenyl]-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate (CID 86303274) is [9-(6-amino-3-pyridinyl)-1-[4-(2-cyanopropan-2-yl)phenyl]-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [9-(6-amino-3-pyridinyl)-1-[4-(2-cyanopropan-2-yl)phenyl]-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate?
The canonical SMILES for [9-(6-amino-3-pyridinyl)-1-[4-(2-cyanopropan-2-yl)phenyl]-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(N)nc5)nc4c32)cc1.
What is the InChIKey of [9-(6-amino-3-pyridinyl)-1-[4-(2-cyanopropan-2-yl)phenyl]-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate?
The InChIKey is QXLUATCAGRIFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N7O6P/c1-26(2,13-27)16-4-6-17(7-5-16)33-23-18(24(34)32(25(33)35)14-39-40(36,37)38)12-29-20-9-8-19(31-22(20)23)15-3-10-21(28)30-11-15/h3-12H,14H2,1-2H3,(H2,28,30)(H2,36,37,38).
What are the key properties of [9-(6-amino-3-pyridinyl)-1-[4-(2-cyanopropan-2-yl)phenyl]-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate?
[9-(6-amino-3-pyridinyl)-1-[4-(2-cyanopropan-2-yl)phenyl]-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate has a molecular weight of 559.48 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(6-amino-3-pyridinyl)-1-[4-(2-cyanopropan-2-yl)phenyl]-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 86303274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).