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

C31H36FN7O — CID 53354350

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

[4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone (PubChem CID 53354350) has the molecular formula C31H36FN7O and a molecular weight of 541.68 g/mol. Its IUPAC name is [4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
• PubChem CID: 53354350
• Molecular Formula: C31H36FN7O
• Molecular Weight: 541.68 g/mol
• Exact Mass: 541.30
• IUPAC Name: [4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
• SMILES: CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(C)CC4)CC3)c(F)c2)c1C#Cc1ccc(NC)nc1
• InChI: InChI=1S/C31H36FN7O/c1-4-28-26(8-5-22-6-10-29(33-2)34-20-22)30(36-21-35-28)23-7-9-25(27(32)19-23)31(40)39-13-11-24(12-14-39)38-17-15-37(3)16-18-38/h6-7,9-10,19-21,24H,4,11-18H2,1-3H3,(H,33,34)
• InChIKey: JPQWQIBWNOVKTP-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 77.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.68
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?

The IUPAC name of [4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone (CID 53354350) is [4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-[4-(4-methylpiperazin-1-yl)piperidin-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-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?

The canonical SMILES for [4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone is CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(C)CC4)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-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?

The InChIKey is JPQWQIBWNOVKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN7O/c1-4-28-26(8-5-22-6-10-29(33-2)34-20-22)30(36-21-35-28)23-7-9-25(27(32)19-23)31(40)39-13-11-24(12-14-39)38-17-15-37(3)16-18-38/h6-7,9-10,19-21,24H,4,11-18H2,1-3H3,(H,33,34).

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

[4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone has a molecular weight of 541.68 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 53354350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).