5-[2-[2-chloro-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C22H25ClFN5O5 — CID 142800959

IUPAC5-[2-[2-chloro-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCOc1ccc(F)c(Cl)c1CCNc1ccn2ncc(C(=O)O)c2n1
InChIInChI=1S/C22H25ClFN5O5/c1-22(2,3)34-21(32)26-9-11-33-16-5-4-15(24)18(23)13(16)6-8-25-17-7-10-29-19(28-17)14(12-27-29)20(30)31/h4-5,7,10,12H,6,8-9,11H2,1-3H3,(H,25,28)(H,26,32)(H,30,31)
InChIKeyKPBHLVPMCXLKBC-UHFFFAOYSA-N
MW493.92 g/mol
LogP3.78
Rot. Bonds9

About 5-[2-[2-chloro-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

5-[2-[2-chloro-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 142800959) has the molecular formula C22H25ClFN5O5 and a molecular weight of 493.92 g/mol. Its IUPAC name is 5-[2-[2-chloro-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-[2-chloro-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID142800959
Molecular FormulaC22H25ClFN5O5
Molecular Weight493.92 g/mol
Exact Mass493.15
IUPAC Name5-[2-[2-chloro-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCOc1ccc(F)c(Cl)c1CCNc1ccn2ncc(C(=O)O)c2n1
InChIInChI=1S/C22H25ClFN5O5/c1-22(2,3)34-21(32)26-9-11-33-16-5-4-15(24)18(23)13(16)6-8-25-17-7-10-29-19(28-17)14(12-27-29)20(30)31/h4-5,7,10,12H,6,8-9,11H2,1-3H3,(H,25,28)(H,26,32)(H,30,31)
InChIKeyKPBHLVPMCXLKBC-UHFFFAOYSA-N
XLogP3.78
TPSA127.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.92
LogP ≤ 53.78
H-Bond Donors ≤ 53
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-[2-[2-chloro-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 5-[2-[2-chloro-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 142800959) is 5-[2-[2-chloro-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 5-[2-[2-chloro-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 5-[2-[2-chloro-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is CC(C)(C)OC(=O)NCCOc1ccc(F)c(Cl)c1CCNc1ccn2ncc(C(=O)O)c2n1.
What is the InChIKey of 5-[2-[2-chloro-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is KPBHLVPMCXLKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN5O5/c1-22(2,3)34-21(32)26-9-11-33-16-5-4-15(24)18(23)13(16)6-8-25-17-7-10-29-19(28-17)14(12-27-29)20(30)31/h4-5,7,10,12H,6,8-9,11H2,1-3H3,(H,25,28)(H,26,32)(H,30,31).
What are the key properties of 5-[2-[2-chloro-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
5-[2-[2-chloro-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 493.92 g/mol, XLogP of 3.78, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-chloro-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 142800959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).