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

C25H19N7O2 — CID 90077550

IUPAC2-[4-[9-(6-amino-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(-n2c(=O)[nH]c(=O)c3cnc4ccc(-c5ccc(N)nc5)nc4c32)cc1
InChIInChI=1S/C25H19N7O2/c1-25(2,13-26)15-4-6-16(7-5-15)32-22-17(23(33)31-24(32)34)12-28-19-9-8-18(30-21(19)22)14-3-10-20(27)29-11-14/h3-12H,1-2H3,(H2,27,29)(H,31,33,34)
InChIKeySEOXLQPEZOFCAM-UHFFFAOYSA-N
MW449.47 g/mol
LogP3.07
Rot. Bonds3

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

2-[4-[9-(6-amino-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile (PubChem CID 90077550) has the molecular formula C25H19N7O2 and a molecular weight of 449.47 g/mol. Its IUPAC name is 2-[4-[9-(6-amino-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[9-(6-amino-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile
PubChem CID90077550
Molecular FormulaC25H19N7O2
Molecular Weight449.47 g/mol
Exact Mass449.16
IUPAC Name2-[4-[9-(6-amino-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(-n2c(=O)[nH]c(=O)c3cnc4ccc(-c5ccc(N)nc5)nc4c32)cc1
InChIInChI=1S/C25H19N7O2/c1-25(2,13-26)15-4-6-16(7-5-15)32-22-17(23(33)31-24(32)34)12-28-19-9-8-18(30-21(19)22)14-3-10-20(27)29-11-14/h3-12H,1-2H3,(H2,27,29)(H,31,33,34)
InChIKeySEOXLQPEZOFCAM-UHFFFAOYSA-N
XLogP3.07
TPSA143.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[9-(6-amino-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[9-(6-amino-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile (CID 90077550) is 2-[4-[9-(6-amino-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[9-(6-amino-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[9-(6-amino-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile is CC(C)(C#N)c1ccc(-n2c(=O)[nH]c(=O)c3cnc4ccc(-c5ccc(N)nc5)nc4c32)cc1.
What is the InChIKey of 2-[4-[9-(6-amino-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile?
The InChIKey is SEOXLQPEZOFCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N7O2/c1-25(2,13-26)15-4-6-16(7-5-15)32-22-17(23(33)31-24(32)34)12-28-19-9-8-18(30-21(19)22)14-3-10-20(27)29-11-14/h3-12H,1-2H3,(H2,27,29)(H,31,33,34).
What are the key properties of 2-[4-[9-(6-amino-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile?
2-[4-[9-(6-amino-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile has a molecular weight of 449.47 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[9-(6-amino-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 90077550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).