[4-[6-ethyl-5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone

C30H35FN6O3S — CID 58073027

About [4-[6-ethyl-5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone

[4-[6-ethyl-5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone (PubChem CID 58073027) has the molecular formula C30H35FN6O3S and a molecular weight of 578.71 g/mol. Its IUPAC name is [4-[6-ethyl-5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[6-ethyl-5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone
• PubChem CID: 58073027
• Molecular Formula: C30H35FN6O3S
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.25
• IUPAC Name: [4-[6-ethyl-5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone
• SMILES: CCNc1ccc(C#Cc2c(CC)ncnc2-c2ccc(C(=O)N3CCN(CCCS(C)(=O)=O)CC3)c(F)c2)cn1
• InChI: InChI=1S/C30H35FN6O3S/c1-4-27-25(10-7-22-8-12-28(32-5-2)33-20-22)29(35-21-34-27)23-9-11-24(26(31)19-23)30(38)37-16-14-36(15-17-37)13-6-18-41(3,39)40/h8-9,11-12,19-21H,4-6,13-18H2,1-3H3,(H,32,33)
• InChIKey: ISVITAOPPNXOER-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 108.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(ethylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone?

The IUPAC name of [4-[6-ethyl-5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone (CID 58073027) is [4-[6-ethyl-5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone.

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

The canonical SMILES for [4-[6-ethyl-5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone is CCNc1ccc(C#Cc2c(CC)ncnc2-c2ccc(C(=O)N3CCN(CCCS(C)(=O)=O)CC3)c(F)c2)cn1.

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

The InChIKey is ISVITAOPPNXOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN6O3S/c1-4-27-25(10-7-22-8-12-28(32-5-2)33-20-22)29(35-21-34-27)23-9-11-24(26(31)19-23)30(38)37-16-14-36(15-17-37)13-6-18-41(3,39)40/h8-9,11-12,19-21H,4-6,13-18H2,1-3H3,(H,32,33).

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

[4-[6-ethyl-5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone has a molecular weight of 578.71 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-ethyl-5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone is sourced from PubChem (CID 58073027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).