[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone

C26H21ClFN7O — CID 58072885

About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone (PubChem CID 58072885) has the molecular formula C26H21ClFN7O and a molecular weight of 501.95 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone.

Molecular Properties

• Compound Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone
• PubChem CID: 58072885
• Molecular Formula: C26H21ClFN7O
• Molecular Weight: 501.95 g/mol
• Exact Mass: 501.15
• IUPAC Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone
• SMILES: CCc1ncnc(-c2cc(F)c(C(=O)N3CCn4ccnc4C3)c(Cl)c2)c1C#Cc1ccc(N)nc1
• InChI: InChI=1S/C26H21ClFN7O/c1-2-21-18(5-3-16-4-6-22(29)31-13-16)25(33-15-32-21)17-11-19(27)24(20(28)12-17)26(36)35-10-9-34-8-7-30-23(34)14-35/h4,6-8,11-13,15H,2,9-10,14H2,1H3,(H2,29,31)
• InChIKey: CTICQSLZAWDGGR-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 102.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.95
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone?

The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone (CID 58072885) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-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]-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone?

The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone is CCc1ncnc(-c2cc(F)c(C(=O)N3CCn4ccnc4C3)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]-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone?

The InChIKey is CTICQSLZAWDGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN7O/c1-2-21-18(5-3-16-4-6-22(29)31-13-16)25(33-15-32-21)17-11-19(27)24(20(28)12-17)26(36)35-10-9-34-8-7-30-23(34)14-35/h4,6-8,11-13,15H,2,9-10,14H2,1H3,(H2,29,31).

What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone?

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone has a molecular weight of 501.95 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 7 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]-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone is sourced from PubChem (CID 58072885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).