2-[4-[2,4-dioxo-9-(2-piperazin-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile

C28H25N9O2 — CID 129089263

IUPAC2-[4-[2,4-dioxo-9-(2-piperazin-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(-n2c(=O)[nH]c(=O)c3cnc4ccc(-c5cnc(N6CCNCC6)nc5)nc4c32)cc1
InChIInChI=1S/C28H25N9O2/c1-28(2,16-29)18-3-5-19(6-4-18)37-24-20(25(38)35-27(37)39)15-31-22-8-7-21(34-23(22)24)17-13-32-26(33-14-17)36-11-9-30-10-12-36/h3-8,13-15,30H,9-12H2,1-2H3,(H,35,38,39)
InChIKeyOJHPCOWVFFYYKP-UHFFFAOYSA-N
MW519.57 g/mol
LogP2.29
Rot. Bonds4

About 2-[4-[2,4-dioxo-9-(2-piperazin-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile

2-[4-[2,4-dioxo-9-(2-piperazin-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile (PubChem CID 129089263) has the molecular formula C28H25N9O2 and a molecular weight of 519.57 g/mol. Its IUPAC name is 2-[4-[2,4-dioxo-9-(2-piperazin-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[2,4-dioxo-9-(2-piperazin-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile
PubChem CID129089263
Molecular FormulaC28H25N9O2
Molecular Weight519.57 g/mol
Exact Mass519.21
IUPAC Name2-[4-[2,4-dioxo-9-(2-piperazin-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(-n2c(=O)[nH]c(=O)c3cnc4ccc(-c5cnc(N6CCNCC6)nc5)nc4c32)cc1
InChIInChI=1S/C28H25N9O2/c1-28(2,16-29)18-3-5-19(6-4-18)37-24-20(25(38)35-27(37)39)15-31-22-8-7-21(34-23(22)24)17-13-32-26(33-14-17)36-11-9-30-10-12-36/h3-8,13-15,30H,9-12H2,1-2H3,(H,35,38,39)
InChIKeyOJHPCOWVFFYYKP-UHFFFAOYSA-N
XLogP2.29
TPSA145.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.57
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,4-dioxo-9-(2-piperazin-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[2,4-dioxo-9-(2-piperazin-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile (CID 129089263) is 2-[4-[2,4-dioxo-9-(2-piperazin-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[2,4-dioxo-9-(2-piperazin-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[2,4-dioxo-9-(2-piperazin-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile is CC(C)(C#N)c1ccc(-n2c(=O)[nH]c(=O)c3cnc4ccc(-c5cnc(N6CCNCC6)nc5)nc4c32)cc1.
What is the InChIKey of 2-[4-[2,4-dioxo-9-(2-piperazin-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile?
The InChIKey is OJHPCOWVFFYYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N9O2/c1-28(2,16-29)18-3-5-19(6-4-18)37-24-20(25(38)35-27(37)39)15-31-22-8-7-21(34-23(22)24)17-13-32-26(33-14-17)36-11-9-30-10-12-36/h3-8,13-15,30H,9-12H2,1-2H3,(H,35,38,39).
What are the key properties of 2-[4-[2,4-dioxo-9-(2-piperazin-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile?
2-[4-[2,4-dioxo-9-(2-piperazin-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile has a molecular weight of 519.57 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,4-dioxo-9-(2-piperazin-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 129089263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).