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

C26H21N7O3 — CID 90077551

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

2-[4-[9-(6-amino-3-pyridinyl)-3-(hydroxymethyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile (PubChem CID 90077551) has the molecular formula C26H21N7O3 and a molecular weight of 479.50 g/mol. Its IUPAC name is 2-[4-[9-(6-amino-3-pyridinyl)-3-(hydroxymethyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 2-[4-[9-(6-amino-3-pyridinyl)-3-(hydroxymethyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile
• PubChem CID: 90077551
• Molecular Formula: C26H21N7O3
• Molecular Weight: 479.50 g/mol
• Exact Mass: 479.17
• IUPAC Name: 2-[4-[9-(6-amino-3-pyridinyl)-3-(hydroxymethyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile
• SMILES: CC(C)(C#N)c1ccc(-n2c(=O)n(CO)c(=O)c3cnc4ccc(-c5ccc(N)nc5)nc4c32)cc1
• InChI: InChI=1S/C26H21N7O3/c1-26(2,13-27)16-4-6-17(7-5-16)33-23-18(24(35)32(14-34)25(33)36)12-29-20-9-8-19(31-22(20)23)15-3-10-21(28)30-11-15/h3-12,34H,14H2,1-2H3,(H2,28,30)
• InChIKey: OXYKGTIEZKUIAI-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 152.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.50
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[9-(6-amino-3-pyridinyl)-3-(hydroxymethyl)-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)-3-(hydroxymethyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile (CID 90077551) is 2-[4-[9-(6-amino-3-pyridinyl)-3-(hydroxymethyl)-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)-3-(hydroxymethyl)-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)-3-(hydroxymethyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile is CC(C)(C#N)c1ccc(-n2c(=O)n(CO)c(=O)c3cnc4ccc(-c5ccc(N)nc5)nc4c32)cc1.

What is the InChIKey of 2-[4-[9-(6-amino-3-pyridinyl)-3-(hydroxymethyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile?

The InChIKey is OXYKGTIEZKUIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N7O3/c1-26(2,13-27)16-4-6-17(7-5-16)33-23-18(24(35)32(14-34)25(33)36)12-29-20-9-8-19(31-22(20)23)15-3-10-21(28)30-11-15/h3-12,34H,14H2,1-2H3,(H2,28,30).

What are the key properties of 2-[4-[9-(6-amino-3-pyridinyl)-3-(hydroxymethyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile?

2-[4-[9-(6-amino-3-pyridinyl)-3-(hydroxymethyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile has a molecular weight of 479.50 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[9-(6-amino-3-pyridinyl)-3-(hydroxymethyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 90077551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).