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

C26H34FN5O5 — CID 118265763

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

ethyl 5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-propylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 118265763) has the molecular formula C26H34FN5O5 and a molecular weight of 515.59 g/mol. Its IUPAC name is ethyl 5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-propylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-propylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• PubChem CID: 118265763
• Molecular Formula: C26H34FN5O5
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.25
• IUPAC Name: ethyl 5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-propylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• SMILES: CCCN(Cc1cc(F)ccc1OCCNC(=O)OC(C)(C)C)c1ccn2ncc(C(=O)OCC)c2n1
• InChI: InChI=1S/C26H34FN5O5/c1-6-12-31(22-10-13-32-23(30-22)20(16-29-32)24(33)35-7-2)17-18-15-19(27)8-9-21(18)36-14-11-28-25(34)37-26(3,4)5/h8-10,13,15-16H,6-7,11-12,14,17H2,1-5H3,(H,28,34)
• InChIKey: LJQZOQXLGHOOPQ-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 107.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	4.37
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-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-propylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The IUPAC name of ethyl 5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-propylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 118265763) is ethyl 5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-propylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

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

The canonical SMILES for ethyl 5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-propylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCCN(Cc1cc(F)ccc1OCCNC(=O)OC(C)(C)C)c1ccn2ncc(C(=O)OCC)c2n1.

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

The InChIKey is LJQZOQXLGHOOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN5O5/c1-6-12-31(22-10-13-32-23(30-22)20(16-29-32)24(33)35-7-2)17-18-15-19(27)8-9-21(18)36-14-11-28-25(34)37-26(3,4)5/h8-10,13,15-16H,6-7,11-12,14,17H2,1-5H3,(H,28,34).

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

ethyl 5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-propylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 515.59 g/mol, XLogP of 4.37, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-propylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 118265763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).