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

C22H26FN5O5 — CID 118256657

IUPAC5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCN(Cc1cc(F)ccc1OCCNC(=O)OC(C)(C)C)c1ccn2ncc(C(=O)O)c2n1
InChIInChI=1S/C22H26FN5O5/c1-22(2,3)33-21(31)24-8-10-32-17-6-5-15(23)11-14(17)13-27(4)18-7-9-28-19(26-18)16(12-25-28)20(29)30/h5-7,9,11-12H,8,10,13H2,1-4H3,(H,24,31)(H,29,30)
InChIKeyPFYCXOCKGKYXPI-UHFFFAOYSA-N
MW459.48 g/mol
LogP3.11
Rot. Bonds8

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

5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 118256657) has the molecular formula C22H26FN5O5 and a molecular weight of 459.48 g/mol. Its IUPAC name is 5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID118256657
Molecular FormulaC22H26FN5O5
Molecular Weight459.48 g/mol
Exact Mass459.19
IUPAC Name5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCN(Cc1cc(F)ccc1OCCNC(=O)OC(C)(C)C)c1ccn2ncc(C(=O)O)c2n1
InChIInChI=1S/C22H26FN5O5/c1-22(2,3)33-21(31)24-8-10-32-17-6-5-15(23)11-14(17)13-27(4)18-7-9-28-19(26-18)16(12-25-28)20(29)30/h5-7,9,11-12H,8,10,13H2,1-4H3,(H,24,31)(H,29,30)
InChIKeyPFYCXOCKGKYXPI-UHFFFAOYSA-N
XLogP3.11
TPSA118.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 118256657) is 5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is CN(Cc1cc(F)ccc1OCCNC(=O)OC(C)(C)C)c1ccn2ncc(C(=O)O)c2n1.
What is the InChIKey of 5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is PFYCXOCKGKYXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O5/c1-22(2,3)33-21(31)24-8-10-32-17-6-5-15(23)11-14(17)13-27(4)18-7-9-28-19(26-18)16(12-25-28)20(29)30/h5-7,9,11-12H,8,10,13H2,1-4H3,(H,24,31)(H,29,30).
What are the key properties of 5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 459.48 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 118256657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).