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

C24H30FN5O5 — CID 118256580

IUPACethyl 5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(N(C)Cc3cc(F)ccc3OCCNC(=O)OC(C)(C)C)nc12
InChIInChI=1S/C24H30FN5O5/c1-6-33-22(31)18-14-27-30-11-9-20(28-21(18)30)29(5)15-16-13-17(25)7-8-19(16)34-12-10-26-23(32)35-24(2,3)4/h7-9,11,13-14H,6,10,12,15H2,1-5H3,(H,26,32)
InChIKeyGSJOVZYYXDMHPB-UHFFFAOYSA-N
MW487.53 g/mol
LogP3.59
Rot. Bonds9

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

ethyl 5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 118256580) has the molecular formula C24H30FN5O5 and a molecular weight of 487.53 g/mol. Its IUPAC name is ethyl 5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID118256580
Molecular FormulaC24H30FN5O5
Molecular Weight487.53 g/mol
Exact Mass487.22
IUPAC Nameethyl 5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(N(C)Cc3cc(F)ccc3OCCNC(=O)OC(C)(C)C)nc12
InChIInChI=1S/C24H30FN5O5/c1-6-33-22(31)18-14-27-30-11-9-20(28-21(18)30)29(5)15-16-13-17(25)7-8-19(16)34-12-10-26-23(32)35-24(2,3)4/h7-9,11,13-14H,6,10,12,15H2,1-5H3,(H,26,32)
InChIKeyGSJOVZYYXDMHPB-UHFFFAOYSA-N
XLogP3.59
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]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-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 118256580) is ethyl 5-[[5-fluoro-2-[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-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]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-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2ccc(N(C)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-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is GSJOVZYYXDMHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O5/c1-6-33-22(31)18-14-27-30-11-9-20(28-21(18)30)29(5)15-16-13-17(25)7-8-19(16)34-12-10-26-23(32)35-24(2,3)4/h7-9,11,13-14H,6,10,12,15H2,1-5H3,(H,26,32).
What are the key properties of ethyl 5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 487.53 g/mol, XLogP of 3.59, 9 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-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 118256580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).