4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide

C30H35FN6O — CID 58072913

About 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide

4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide (PubChem CID 58072913) has the molecular formula C30H35FN6O and a molecular weight of 514.65 g/mol. Its IUPAC name is 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide
• PubChem CID: 58072913
• Molecular Formula: C30H35FN6O
• Molecular Weight: 514.65 g/mol
• Exact Mass: 514.29
• IUPAC Name: 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide
• SMILES: CCc1ncnc(-c2ccc(C(=O)NC3CC(C)(C)N(C)C(C)(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1
• InChI: InChI=1S/C30H35FN6O/c1-7-25-23(11-8-19-9-13-26(32)33-17-19)27(35-18-34-25)20-10-12-22(24(31)14-20)28(38)36-21-15-29(2,3)37(6)30(4,5)16-21/h9-10,12-14,17-18,21H,7,15-16H2,1-6H3,(H2,32,33)(H,36,38)
• InChIKey: IDJOEEXNROJYDN-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 97.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.65
LogP ≤ 5	4.60
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-fluoro-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide?

The IUPAC name of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide (CID 58072913) is 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide.

What is the SMILES notation for 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide?

The canonical SMILES for 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide is CCc1ncnc(-c2ccc(C(=O)NC3CC(C)(C)N(C)C(C)(C)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-fluoro-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide?

The InChIKey is IDJOEEXNROJYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN6O/c1-7-25-23(11-8-19-9-13-26(32)33-17-19)27(35-18-34-25)20-10-12-22(24(31)14-20)28(38)36-21-15-29(2,3)37(6)30(4,5)16-21/h9-10,12-14,17-18,21H,7,15-16H2,1-6H3,(H2,32,33)(H,36,38).

What are the key properties of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide?

4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide has a molecular weight of 514.65 g/mol, XLogP of 4.60, 4 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-fluoro-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide is sourced from PubChem (CID 58072913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).