5-[5-fluoro-2-[[2-(2-methoxyethylamino)-4-pyridinyl]amino]pyrimidin-4-yl]-2-(1,4-oxazepan-4-yl)pyridine-3-carbonitrile

C23H25FN8O2 — CID 78321309

About 5-[5-fluoro-2-[[2-(2-methoxyethylamino)-4-pyridinyl]amino]pyrimidin-4-yl]-2-(1,4-oxazepan-4-yl)pyridine-3-carbonitrile

5-[5-fluoro-2-[[2-(2-methoxyethylamino)-4-pyridinyl]amino]pyrimidin-4-yl]-2-(1,4-oxazepan-4-yl)pyridine-3-carbonitrile (PubChem CID 78321309) has the molecular formula C23H25FN8O2 and a molecular weight of 464.51 g/mol. Its IUPAC name is 5-[5-fluoro-2-[[2-(2-methoxyethylamino)-4-pyridinyl]amino]pyrimidin-4-yl]-2-(1,4-oxazepan-4-yl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[5-fluoro-2-[[2-(2-methoxyethylamino)-4-pyridinyl]amino]pyrimidin-4-yl]-2-(1,4-oxazepan-4-yl)pyridine-3-carbonitrile
• PubChem CID: 78321309
• Molecular Formula: C23H25FN8O2
• Molecular Weight: 464.51 g/mol
• Exact Mass: 464.21
• IUPAC Name: 5-[5-fluoro-2-[[2-(2-methoxyethylamino)-4-pyridinyl]amino]pyrimidin-4-yl]-2-(1,4-oxazepan-4-yl)pyridine-3-carbonitrile
• SMILES: COCCNc1cc(Nc2ncc(F)c(-c3cnc(N4CCCOCC4)c(C#N)c3)n2)ccn1
• InChI: InChI=1S/C23H25FN8O2/c1-33-9-5-27-20-12-18(3-4-26-20)30-23-29-15-19(24)21(31-23)17-11-16(13-25)22(28-14-17)32-6-2-8-34-10-7-32/h3-4,11-12,14-15H,2,5-10H2,1H3,(H2,26,27,29,30,31)
• InChIKey: BMOJOUDWRXGKKN-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 121.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.51
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-2-[[2-(2-methoxyethylamino)-4-pyridinyl]amino]pyrimidin-4-yl]-2-(1,4-oxazepan-4-yl)pyridine-3-carbonitrile?

The IUPAC name of 5-[5-fluoro-2-[[2-(2-methoxyethylamino)-4-pyridinyl]amino]pyrimidin-4-yl]-2-(1,4-oxazepan-4-yl)pyridine-3-carbonitrile (CID 78321309) is 5-[5-fluoro-2-[[2-(2-methoxyethylamino)-4-pyridinyl]amino]pyrimidin-4-yl]-2-(1,4-oxazepan-4-yl)pyridine-3-carbonitrile.

What is the SMILES notation for 5-[5-fluoro-2-[[2-(2-methoxyethylamino)-4-pyridinyl]amino]pyrimidin-4-yl]-2-(1,4-oxazepan-4-yl)pyridine-3-carbonitrile?

The canonical SMILES for 5-[5-fluoro-2-[[2-(2-methoxyethylamino)-4-pyridinyl]amino]pyrimidin-4-yl]-2-(1,4-oxazepan-4-yl)pyridine-3-carbonitrile is COCCNc1cc(Nc2ncc(F)c(-c3cnc(N4CCCOCC4)c(C#N)c3)n2)ccn1.

What is the InChIKey of 5-[5-fluoro-2-[[2-(2-methoxyethylamino)-4-pyridinyl]amino]pyrimidin-4-yl]-2-(1,4-oxazepan-4-yl)pyridine-3-carbonitrile?

The InChIKey is BMOJOUDWRXGKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN8O2/c1-33-9-5-27-20-12-18(3-4-26-20)30-23-29-15-19(24)21(31-23)17-11-16(13-25)22(28-14-17)32-6-2-8-34-10-7-32/h3-4,11-12,14-15H,2,5-10H2,1H3,(H2,26,27,29,30,31).

What are the key properties of 5-[5-fluoro-2-[[2-(2-methoxyethylamino)-4-pyridinyl]amino]pyrimidin-4-yl]-2-(1,4-oxazepan-4-yl)pyridine-3-carbonitrile?

5-[5-fluoro-2-[[2-(2-methoxyethylamino)-4-pyridinyl]amino]pyrimidin-4-yl]-2-(1,4-oxazepan-4-yl)pyridine-3-carbonitrile has a molecular weight of 464.51 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-fluoro-2-[[2-(2-methoxyethylamino)-4-pyridinyl]amino]pyrimidin-4-yl]-2-(1,4-oxazepan-4-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 78321309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).