ethyl 5-[[2-chloro-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C24H29ClFN5O5 — CID 118256572

About ethyl 5-[[2-chloro-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-[[2-chloro-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 118256572) has the molecular formula C24H29ClFN5O5 and a molecular weight of 521.98 g/mol. Its IUPAC name is ethyl 5-[[2-chloro-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[[2-chloro-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• PubChem CID: 118256572
• Molecular Formula: C24H29ClFN5O5
• Molecular Weight: 521.98 g/mol
• Exact Mass: 521.18
• IUPAC Name: ethyl 5-[[2-chloro-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• SMILES: CCOC(=O)c1cnn2ccc(N(C)Cc3c(OCCNC(=O)OC(C)(C)C)ccc(F)c3Cl)nc12
• InChI: InChI=1S/C24H29ClFN5O5/c1-6-34-22(32)15-13-28-31-11-9-19(29-21(15)31)30(5)14-16-18(8-7-17(26)20(16)25)35-12-10-27-23(33)36-24(2,3)4/h7-9,11,13H,6,10,12,14H2,1-5H3,(H,27,33)
• InChIKey: NFMUGPCRYWYXSE-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 107.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.98
LogP ≤ 5	4.24
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-[[2-chloro-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The IUPAC name of ethyl 5-[[2-chloro-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 118256572) is ethyl 5-[[2-chloro-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

What is the SMILES notation for ethyl 5-[[2-chloro-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The canonical SMILES for ethyl 5-[[2-chloro-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2ccc(N(C)Cc3c(OCCNC(=O)OC(C)(C)C)ccc(F)c3Cl)nc12.

What is the InChIKey of ethyl 5-[[2-chloro-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The InChIKey is NFMUGPCRYWYXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN5O5/c1-6-34-22(32)15-13-28-31-11-9-19(29-21(15)31)30(5)14-16-18(8-7-17(26)20(16)25)35-12-10-27-23(33)36-24(2,3)4/h7-9,11,13H,6,10,12,14H2,1-5H3,(H,27,33).

What are the key properties of ethyl 5-[[2-chloro-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

ethyl 5-[[2-chloro-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 521.98 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[2-chloro-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 118256572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).