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

C27H25FN6O — CID 53354249

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

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone (PubChem CID 53354249) has the molecular formula C27H25FN6O and a molecular weight of 468.54 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone
• PubChem CID: 53354249
• Molecular Formula: C27H25FN6O
• Molecular Weight: 468.54 g/mol
• Exact Mass: 468.21
• IUPAC Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone
• SMILES: C#CCN1CCN(C(=O)c2ccc(-c3ncnc(CC)c3C#Cc3ccc(N)nc3)cc2F)CC1
• InChI: InChI=1S/C27H25FN6O/c1-3-11-33-12-14-34(15-13-33)27(35)21-9-7-20(16-23(21)28)26-22(24(4-2)31-18-32-26)8-5-19-6-10-25(29)30-17-19/h1,6-7,9-10,16-18H,4,11-15H2,2H3,(H2,29,30)
• InChIKey: YSXQXPGHVPLVAX-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 88.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.54
LogP ≤ 5	2.61
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]-(4-prop-2-ynylpiperazin-1-yl)methanone?

The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone (CID 53354249) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone.

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

The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone is C#CCN1CCN(C(=O)c2ccc(-c3ncnc(CC)c3C#Cc3ccc(N)nc3)cc2F)CC1.

What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone?

The InChIKey is YSXQXPGHVPLVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O/c1-3-11-33-12-14-34(15-13-33)27(35)21-9-7-20(16-23(21)28)26-22(24(4-2)31-18-32-26)8-5-19-6-10-25(29)30-17-19/h1,6-7,9-10,16-18H,4,11-15H2,2H3,(H2,29,30).

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

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone has a molecular weight of 468.54 g/mol, XLogP of 2.61, 4 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]-(4-prop-2-ynylpiperazin-1-yl)methanone is sourced from PubChem (CID 53354249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).