[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone

C25H23ClN6O — CID 58072734

About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone (PubChem CID 58072734) has the molecular formula C25H23ClN6O and a molecular weight of 458.95 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone.

Molecular Properties

• Compound Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone
• PubChem CID: 58072734
• Molecular Formula: C25H23ClN6O
• Molecular Weight: 458.95 g/mol
• Exact Mass: 458.16
• IUPAC Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone
• SMILES: CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1
• InChI: InChI=1S/C25H23ClN6O/c1-2-21-19(6-3-16-4-8-22(27)29-10-16)23(31-15-30-21)17-5-7-18(20(26)9-17)24(33)32-13-25(14-32)11-28-12-25/h4-5,7-10,15,28H,2,11-14H2,1H3,(H2,27,29)
• InChIKey: YRFYXLFHAULOPW-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 97.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.95
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
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-chlorophenyl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone?

The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone (CID 58072734) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone.

What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone?

The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone is CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1.

What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone?

The InChIKey is YRFYXLFHAULOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O/c1-2-21-19(6-3-16-4-8-22(27)29-10-16)23(31-15-30-21)17-5-7-18(20(26)9-17)24(33)32-13-25(14-32)11-28-12-25/h4-5,7-10,15,28H,2,11-14H2,1H3,(H2,27,29).

What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone?

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone has a molecular weight of 458.95 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 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-chlorophenyl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone is sourced from PubChem (CID 58072734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).