Ethyl 5-[ethyl-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C₂₅H₃₂FN₅O₅ — CID 118265761

About Ethyl 5-[ethyl-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate

Ethyl 5-[ethyl-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 118265761) has the molecular formula C₂₅H₃₂FN₅O₅ and a molecular weight of 501.56 g/mol. Its IUPAC name is ethyl 5-[ethyl-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: Ethyl 5-[ethyl-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• PubChem CID: 118265761
• Molecular Formula: C₂₅H₃₂FN₅O₅
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.24
• IUPAC Name: ethyl 5-[ethyl-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• SMILES: CCOC(=O)c1cnn2ccc(N(CC)Cc3cc(F)ccc3OCCNC(=O)OC(C)(C)C)nc12
• InChI: InChI=1S/C25H32FN5O5/c1-6-30(21-10-12-31-22(29-21)19(15-28-31)23(32)34-7-2)16-17-14-18(26)8-9-20(17)35-13-11-27-24(33)36-25(3,4)5/h8-10,12,14-15H,6-7,11,13,16H2,1-5H3,(H,27,33)
• InChIKey: XOLYHXDGKMBPFH-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 107.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethyl 5-[ethyl-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The IUPAC name of Ethyl 5-[ethyl-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 118265761) is ethyl 5-[ethyl-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

What is the SMILES notation for Ethyl 5-[ethyl-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The canonical SMILES for Ethyl 5-[ethyl-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2ccc(N(CC)Cc3cc(F)ccc3OCCNC(=O)OC(C)(C)C)nc12.

What is the InChIKey of Ethyl 5-[ethyl-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The InChIKey is XOLYHXDGKMBPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN5O5/c1-6-30(21-10-12-31-22(29-21)19(15-28-31)23(32)34-7-2)16-17-14-18(26)8-9-20(17)35-13-11-27-24(33)36-25(3,4)5/h8-10,12,14-15H,6-7,11,13,16H2,1-5H3,(H,27,33).

What are the key properties of Ethyl 5-[ethyl-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

Ethyl 5-[ethyl-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 501.56 g/mol, XLogP of 3.98, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 5-[ethyl-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 118265761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118265761 — identifiers, structure, computed properties (public domain)

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