tert-butyl 4-[3-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-2-(difluoromethoxy)-6-[fluoro(pyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate

C33H41F3N8O5 — CID 118105715

About tert-butyl 4-[3-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-2-(difluoromethoxy)-6-[fluoro(pyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-2-(difluoromethoxy)-6-[fluoro(pyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate (PubChem CID 118105715) has the molecular formula C33H41F3N8O5 and a molecular weight of 686.74 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-2-(difluoromethoxy)-6-[fluoro(pyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-2-(difluoromethoxy)-6-[fluoro(pyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate
• PubChem CID: 118105715
• Molecular Formula: C33H41F3N8O5
• Molecular Weight: 686.74 g/mol
• Exact Mass: 686.32
• IUPAC Name: tert-butyl 4-[3-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-2-(difluoromethoxy)-6-[fluoro(pyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate
• SMILES: COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ccc(N(F)c2ccncn2)c(N2CCN(C(=O)OC(C)(C)C)CC2)c1OC(F)F
• InChI: InChI=1S/C33H41F3N8O5/c1-22(45)40-12-14-41(15-13-40)23-6-7-24(27(20-23)47-5)39-25-8-9-26(44(36)28-10-11-37-21-38-28)29(30(25)48-31(34)35)42-16-18-43(19-17-42)32(46)49-33(2,3)4/h6-11,20-21,31,39H,12-19H2,1-5H3
• InChIKey: XXYAWONUYFXTJC-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 115.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	686.74
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-2-(difluoromethoxy)-6-[fluoro(pyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-2-(difluoromethoxy)-6-[fluoro(pyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate (CID 118105715) is tert-butyl 4-[3-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-2-(difluoromethoxy)-6-[fluoro(pyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-2-(difluoromethoxy)-6-[fluoro(pyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-2-(difluoromethoxy)-6-[fluoro(pyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate is COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ccc(N(F)c2ccncn2)c(N2CCN(C(=O)OC(C)(C)C)CC2)c1OC(F)F.

What is the InChIKey of tert-butyl 4-[3-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-2-(difluoromethoxy)-6-[fluoro(pyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate?

The InChIKey is XXYAWONUYFXTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F3N8O5/c1-22(45)40-12-14-41(15-13-40)23-6-7-24(27(20-23)47-5)39-25-8-9-26(44(36)28-10-11-37-21-38-28)29(30(25)48-31(34)35)42-16-18-43(19-17-42)32(46)49-33(2,3)4/h6-11,20-21,31,39H,12-19H2,1-5H3.

What are the key properties of tert-butyl 4-[3-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-2-(difluoromethoxy)-6-[fluoro(pyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate?

tert-butyl 4-[3-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-2-(difluoromethoxy)-6-[fluoro(pyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate has a molecular weight of 686.74 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-2-(difluoromethoxy)-6-[fluoro(pyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 118105715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).