[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[3-(diethylamino)pyrrolidin-1-yl]methanone

C28H31FN6O — CID 58072953

About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[3-(diethylamino)pyrrolidin-1-yl]methanone

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[3-(diethylamino)pyrrolidin-1-yl]methanone (PubChem CID 58072953) has the molecular formula C28H31FN6O and a molecular weight of 486.60 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[3-(diethylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[3-(diethylamino)pyrrolidin-1-yl]methanone
• PubChem CID: 58072953
• Molecular Formula: C28H31FN6O
• Molecular Weight: 486.60 g/mol
• Exact Mass: 486.25
• IUPAC Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[3-(diethylamino)pyrrolidin-1-yl]methanone
• SMILES: CCc1ncnc(-c2ccc(C(=O)N3CCC(N(CC)CC)C3)c(F)c2)c1C#Cc1ccc(N)nc1
• InChI: InChI=1S/C28H31FN6O/c1-4-25-23(10-7-19-8-12-26(30)31-16-19)27(33-18-32-25)20-9-11-22(24(29)15-20)28(36)35-14-13-21(17-35)34(5-2)6-3/h8-9,11-12,15-16,18,21H,4-6,13-14,17H2,1-3H3,(H2,30,31)
• InChIKey: DOVWFMLVRSFVPW-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 88.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.60
LogP ≤ 5	3.78
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]-[3-(diethylamino)pyrrolidin-1-yl]methanone?

The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[3-(diethylamino)pyrrolidin-1-yl]methanone (CID 58072953) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[3-(diethylamino)pyrrolidin-1-yl]methanone.

What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[3-(diethylamino)pyrrolidin-1-yl]methanone?

The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[3-(diethylamino)pyrrolidin-1-yl]methanone is CCc1ncnc(-c2ccc(C(=O)N3CCC(N(CC)CC)C3)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]-[3-(diethylamino)pyrrolidin-1-yl]methanone?

The InChIKey is DOVWFMLVRSFVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O/c1-4-25-23(10-7-19-8-12-26(30)31-16-19)27(33-18-32-25)20-9-11-22(24(29)15-20)28(36)35-14-13-21(17-35)34(5-2)6-3/h8-9,11-12,15-16,18,21H,4-6,13-14,17H2,1-3H3,(H2,30,31).

What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[3-(diethylamino)pyrrolidin-1-yl]methanone?

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[3-(diethylamino)pyrrolidin-1-yl]methanone has a molecular weight of 486.60 g/mol, XLogP of 3.78, 6 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]-[3-(diethylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 58072953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).