[4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone

C26H27FN6O — CID 53354252

About [4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone

[4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 53354252) has the molecular formula C26H27FN6O and a molecular weight of 458.54 g/mol. Its IUPAC name is [4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 53354252
• Molecular Formula: C26H27FN6O
• Molecular Weight: 458.54 g/mol
• Exact Mass: 458.22
• IUPAC Name: [4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone
• SMILES: CCc1ncnc(-c2ccc(C(=O)N3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(NC)nc1
• InChI: InChI=1S/C26H27FN6O/c1-4-23-21(8-5-18-6-10-24(28-2)29-16-18)25(31-17-30-23)19-7-9-20(22(27)15-19)26(34)33-13-11-32(3)12-14-33/h6-7,9-10,15-17H,4,11-14H2,1-3H3,(H,28,29)
• InChIKey: KATWUOKWPSZQLO-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 74.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.54
LogP ≤ 5	3.07
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-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of [4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone (CID 53354252) is [4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone.

What is the SMILES notation for [4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone?

The canonical SMILES for [4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone is CCc1ncnc(-c2ccc(C(=O)N3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(NC)nc1.

What is the InChIKey of [4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is KATWUOKWPSZQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O/c1-4-23-21(8-5-18-6-10-24(28-2)29-16-18)25(31-17-30-23)19-7-9-20(22(27)15-19)26(34)33-13-11-32(3)12-14-33/h6-7,9-10,15-17H,4,11-14H2,1-3H3,(H,28,29).

What are the key properties of [4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone?

[4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 458.54 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 53354252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).