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

C25H32FN5O6 — CID 118265765

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

ethyl 5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-(2-hydroxyethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 118265765) has the molecular formula C25H32FN5O6 and a molecular weight of 517.56 g/mol. Its IUPAC name is ethyl 5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-(2-hydroxyethyl)amino]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-(2-hydroxyethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• PubChem CID: 118265765
• Molecular Formula: C25H32FN5O6
• Molecular Weight: 517.56 g/mol
• Exact Mass: 517.23
• IUPAC Name: ethyl 5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-(2-hydroxyethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• SMILES: CCOC(=O)c1cnn2ccc(N(CCO)Cc3cc(F)ccc3OCCNC(=O)OC(C)(C)C)nc12
• InChI: InChI=1S/C25H32FN5O6/c1-5-35-23(33)19-15-28-31-10-8-21(29-22(19)31)30(11-12-32)16-17-14-18(26)6-7-20(17)36-13-9-27-24(34)37-25(2,3)4/h6-8,10,14-15,32H,5,9,11-13,16H2,1-4H3,(H,27,34)
• InChIKey: OPVRWBAWXBXBGP-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 127.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.56
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(2-hydroxyethyl)amino]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-(2-hydroxyethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 118265765) is ethyl 5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-(2-hydroxyethyl)amino]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-(2-hydroxyethyl)amino]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-(2-hydroxyethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2ccc(N(CCO)Cc3cc(F)ccc3OCCNC(=O)OC(C)(C)C)nc12.

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

The InChIKey is OPVRWBAWXBXBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN5O6/c1-5-35-23(33)19-15-28-31-10-8-21(29-22(19)31)30(11-12-32)16-17-14-18(26)6-7-20(17)36-13-9-27-24(34)37-25(2,3)4/h6-8,10,14-15,32H,5,9,11-13,16H2,1-4H3,(H,27,34).

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

ethyl 5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-(2-hydroxyethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 517.56 g/mol, XLogP of 2.95, 11 rotatable bonds, 2 hydrogen bond donors, and 10 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-(2-hydroxyethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 118265765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).