[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)methanone

C28H29FN6O — CID 58072834

About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)methanone

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)methanone (PubChem CID 58072834) has the molecular formula C28H29FN6O and a molecular weight of 484.58 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)methanone.

Molecular Properties

• Compound Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)methanone
• PubChem CID: 58072834
• Molecular Formula: C28H29FN6O
• Molecular Weight: 484.58 g/mol
• Exact Mass: 484.24
• IUPAC Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)methanone
• SMILES: CCc1ncnc(-c2ccc(C(=O)N3CCC4(CC3)CN(C)C4)c(F)c2)c1C#Cc1ccc(N)nc1
• InChI: InChI=1S/C28H29FN6O/c1-3-24-22(7-4-19-5-9-25(30)31-15-19)26(33-18-32-24)20-6-8-21(23(29)14-20)27(36)35-12-10-28(11-13-35)16-34(2)17-28/h5-6,8-9,14-15,18H,3,10-13,16-17H2,1-2H3,(H2,30,31)
• InChIKey: IASLHKLFLBQYOT-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 88.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.58
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)methanone?

The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)methanone (CID 58072834) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)methanone.

What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)methanone?

The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)methanone is CCc1ncnc(-c2ccc(C(=O)N3CCC4(CC3)CN(C)C4)c(F)c2)c1C#Cc1ccc(N)nc1.

What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)methanone?

The InChIKey is IASLHKLFLBQYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O/c1-3-24-22(7-4-19-5-9-25(30)31-15-19)26(33-18-32-24)20-6-8-21(23(29)14-20)27(36)35-12-10-28(11-13-35)16-34(2)17-28/h5-6,8-9,14-15,18H,3,10-13,16-17H2,1-2H3,(H2,30,31).

What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)methanone?

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)methanone has a molecular weight of 484.58 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)methanone is sourced from PubChem (CID 58072834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).