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

C31H28FN5O2 — CID 58073017

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

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone (PubChem CID 58073017) has the molecular formula C31H28FN5O2 and a molecular weight of 521.60 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone
• PubChem CID: 58073017
• Molecular Formula: C31H28FN5O2
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.22
• IUPAC Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone
• SMILES: CCc1ncnc(-c2ccc(C(=O)N3CCC(O)(c4ccccc4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
• InChI: InChI=1S/C31H28FN5O2/c1-2-27-25(11-8-21-9-13-28(33)34-19-21)29(36-20-35-27)22-10-12-24(26(32)18-22)30(38)37-16-14-31(39,15-17-37)23-6-4-3-5-7-23/h3-7,9-10,12-13,18-20,39H,2,14-17H2,1H3,(H2,33,34)
• InChIKey: XAFXNPKHQIFGNA-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 105.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	4.35
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-fluorophenyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone?

The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone (CID 58073017) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone.

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

The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone is CCc1ncnc(-c2ccc(C(=O)N3CCC(O)(c4ccccc4)CC3)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]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone?

The InChIKey is XAFXNPKHQIFGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5O2/c1-2-27-25(11-8-21-9-13-28(33)34-19-21)29(36-20-35-27)22-10-12-24(26(32)18-22)30(38)37-16-14-31(39,15-17-37)23-6-4-3-5-7-23/h3-7,9-10,12-13,18-20,39H,2,14-17H2,1H3,(H2,33,34).

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

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone has a molecular weight of 521.60 g/mol, XLogP of 4.35, 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-fluorophenyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone is sourced from PubChem (CID 58073017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).