1-[2-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile

C28H25FN5P — CID 176968124

About 1-[2-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile

1-[2-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile (PubChem CID 176968124) has the molecular formula C28H25FN5P and a molecular weight of 481.52 g/mol. Its IUPAC name is 1-[2-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile.

Molecular Properties

• Compound Name: 1-[2-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile
• PubChem CID: 176968124
• Molecular Formula: C28H25FN5P
• Molecular Weight: 481.52 g/mol
• Exact Mass: 481.18
• IUPAC Name: 1-[2-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile
• SMILES: C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CCCC(C#N)CC5)nc(CC)nc4c3P)c12
• InChI: InChI=1S/C28H25FN5P/c1-3-19-22(29)11-10-18-8-5-9-20(24(18)19)25-27(35)26-21(16-31-25)28(33-23(4-2)32-26)34-13-6-7-17(15-30)12-14-34/h1,5,8-11,16-17H,4,6-7,12-14,35H2,2H3
• InChIKey: DKINHWNBCWJHTK-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 65.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.52
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile?

The IUPAC name of 1-[2-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile (CID 176968124) is 1-[2-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile.

What is the SMILES notation for 1-[2-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile?

The canonical SMILES for 1-[2-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile is C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CCCC(C#N)CC5)nc(CC)nc4c3P)c12.

What is the InChIKey of 1-[2-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile?

The InChIKey is DKINHWNBCWJHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN5P/c1-3-19-22(29)11-10-18-8-5-9-20(24(18)19)25-27(35)26-21(16-31-25)28(33-23(4-2)32-26)34-13-6-7-17(15-30)12-14-34/h1,5,8-11,16-17H,4,6-7,12-14,35H2,2H3.

What are the key properties of 1-[2-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile?

1-[2-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile has a molecular weight of 481.52 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile is sourced from PubChem (CID 176968124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).