2-methyl-2-[4-[9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile

C30H28N8O2 — CID 90077575

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

2-methyl-2-[4-[9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile (PubChem CID 90077575) has the molecular formula C30H28N8O2 and a molecular weight of 532.61 g/mol. Its IUPAC name is 2-methyl-2-[4-[9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile.

Molecular Properties

• Compound Name: 2-methyl-2-[4-[9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile
• PubChem CID: 90077575
• Molecular Formula: C30H28N8O2
• Molecular Weight: 532.61 g/mol
• Exact Mass: 532.23
• IUPAC Name: 2-methyl-2-[4-[9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile
• SMILES: CN1CCN(c2ccc(-c3ccc4ncc5c(=O)[nH]c(=O)n(-c6ccc(C(C)(C)C#N)cc6)c5c4n3)cn2)CC1
• InChI: InChI=1S/C30H28N8O2/c1-30(2,18-31)20-5-7-21(8-6-20)38-27-22(28(39)35-29(38)40)17-32-24-10-9-23(34-26(24)27)19-4-11-25(33-16-19)37-14-12-36(3)13-15-37/h4-11,16-17H,12-15H2,1-3H3,(H,35,39,40)
• InChIKey: XQGPRUDSZGRZHI-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 123.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.61
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile?

The IUPAC name of 2-methyl-2-[4-[9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile (CID 90077575) is 2-methyl-2-[4-[9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile.

What is the SMILES notation for 2-methyl-2-[4-[9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile?

The canonical SMILES for 2-methyl-2-[4-[9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile is CN1CCN(c2ccc(-c3ccc4ncc5c(=O)[nH]c(=O)n(-c6ccc(C(C)(C)C#N)cc6)c5c4n3)cn2)CC1.

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

The InChIKey is XQGPRUDSZGRZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N8O2/c1-30(2,18-31)20-5-7-21(8-6-20)38-27-22(28(39)35-29(38)40)17-32-24-10-9-23(34-26(24)27)19-4-11-25(33-16-19)37-14-12-36(3)13-15-37/h4-11,16-17H,12-15H2,1-3H3,(H,35,39,40).

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

2-methyl-2-[4-[9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile has a molecular weight of 532.61 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[4-[9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile is sourced from PubChem (CID 90077575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).