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

C27H25ClFN5O2 — CID 58072581

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

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone (PubChem CID 58072581) has the molecular formula C27H25ClFN5O2 and a molecular weight of 505.98 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(2-oxa-7-azaspiro[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-oxa-7-azaspiro[3.5]nonan-7-yl)methanone
• PubChem CID: 58072581
• Molecular Formula: C27H25ClFN5O2
• Molecular Weight: 505.98 g/mol
• Exact Mass: 505.17
• IUPAC Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone
• SMILES: CCc1ncnc(-c2cc(F)c(C(=O)N3CCC4(CC3)COC4)c(Cl)c2)c1C#Cc1ccc(N)nc1
• InChI: InChI=1S/C27H25ClFN5O2/c1-2-22-19(5-3-17-4-6-23(30)31-13-17)25(33-16-32-22)18-11-20(28)24(21(29)12-18)26(35)34-9-7-27(8-10-34)14-36-15-27/h4,6,11-13,16H,2,7-10,14-15H2,1H3,(H2,30,31)
• InChIKey: TWXPKRFOVKTWJA-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 94.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.98
LogP ≤ 5	4.13
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-chloro-6-fluorophenyl]-(2-oxa-7-azaspiro[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-oxa-7-azaspiro[3.5]nonan-7-yl)methanone (CID 58072581) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(2-oxa-7-azaspiro[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-oxa-7-azaspiro[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-oxa-7-azaspiro[3.5]nonan-7-yl)methanone is CCc1ncnc(-c2cc(F)c(C(=O)N3CCC4(CC3)COC4)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-oxa-7-azaspiro[3.5]nonan-7-yl)methanone?

The InChIKey is TWXPKRFOVKTWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN5O2/c1-2-22-19(5-3-17-4-6-23(30)31-13-17)25(33-16-32-22)18-11-20(28)24(21(29)12-18)26(35)34-9-7-27(8-10-34)14-36-15-27/h4,6,11-13,16H,2,7-10,14-15H2,1H3,(H2,30,31).

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

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone has a molecular weight of 505.98 g/mol, XLogP of 4.13, 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-chloro-6-fluorophenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone is sourced from PubChem (CID 58072581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).