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

C27H26ClFN6O — CID 53354248

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

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(2,7-diazaspiro[3.5]nonan-7-yl)methanone (PubChem CID 53354248) has the molecular formula C27H26ClFN6O and a molecular weight of 505.00 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(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-chloro-6-fluorophenyl]-(2,7-diazaspiro[3.5]nonan-7-yl)methanone
• PubChem CID: 53354248
• Molecular Formula: C27H26ClFN6O
• Molecular Weight: 505.00 g/mol
• Exact Mass: 504.18
• IUPAC Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(2,7-diazaspiro[3.5]nonan-7-yl)methanone
• SMILES: CCc1ncnc(-c2cc(F)c(C(=O)N3CCC4(CC3)CNC4)c(Cl)c2)c1C#Cc1ccc(N)nc1
• InChI: InChI=1S/C27H26ClFN6O/c1-2-22-19(5-3-17-4-6-23(30)32-13-17)25(34-16-33-22)18-11-20(28)24(21(29)12-18)26(36)35-9-7-27(8-10-35)14-31-15-27/h4,6,11-13,16,31H,2,7-10,14-15H2,1H3,(H2,30,32)
• InChIKey: VXCYNHOBTVMSEN-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 97.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.00
LogP ≤ 5	3.70
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-chloro-6-fluorophenyl]-(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-chloro-6-fluorophenyl]-(2,7-diazaspiro[3.5]nonan-7-yl)methanone (CID 53354248) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(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-chloro-6-fluorophenyl]-(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-chloro-6-fluorophenyl]-(2,7-diazaspiro[3.5]nonan-7-yl)methanone is CCc1ncnc(-c2cc(F)c(C(=O)N3CCC4(CC3)CNC4)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-chloro-6-fluorophenyl]-(2,7-diazaspiro[3.5]nonan-7-yl)methanone?

The InChIKey is VXCYNHOBTVMSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN6O/c1-2-22-19(5-3-17-4-6-23(30)32-13-17)25(34-16-33-22)18-11-20(28)24(21(29)12-18)26(36)35-9-7-27(8-10-35)14-31-15-27/h4,6,11-13,16,31H,2,7-10,14-15H2,1H3,(H2,30,32).

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

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(2,7-diazaspiro[3.5]nonan-7-yl)methanone has a molecular weight of 505.00 g/mol, XLogP of 3.70, 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-chloro-6-fluorophenyl]-(2,7-diazaspiro[3.5]nonan-7-yl)methanone is sourced from PubChem (CID 53354248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).