3-[3-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2,2-dimethylpropanoic acid

C28H26F5N7O3 — CID 129242960

IUPAC3-[3-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cccc(C2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5ncccc45)nc(N)c32)c1)C(=O)O
InChIInChI=1S/C28H26F5N7O3/c1-25(2,24(42)43)13-14-6-4-7-15(12-14)26(3)17-19(34)36-21(37-20(17)38-23(26)41)18-16-8-5-10-35-22(16)40(39-18)11-9-27(29,30)28(31,32)33/h4-8,10,12H,9,11,13H2,1-3H3,(H,42,43)(H3,34,36,37,38,41)
InChIKeyWSGLLEMAAIPASH-UHFFFAOYSA-N
MW603.55 g/mol
LogP4.97
Rot. Bonds8

About 3-[3-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2,2-dimethylpropanoic acid

3-[3-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2,2-dimethylpropanoic acid (PubChem CID 129242960) has the molecular formula C28H26F5N7O3 and a molecular weight of 603.55 g/mol. Its IUPAC name is 3-[3-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2,2-dimethylpropanoic acid
PubChem CID129242960
Molecular FormulaC28H26F5N7O3
Molecular Weight603.55 g/mol
Exact Mass603.20
IUPAC Name3-[3-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cccc(C2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5ncccc45)nc(N)c32)c1)C(=O)O
InChIInChI=1S/C28H26F5N7O3/c1-25(2,24(42)43)13-14-6-4-7-15(12-14)26(3)17-19(34)36-21(37-20(17)38-23(26)41)18-16-8-5-10-35-22(16)40(39-18)11-9-27(29,30)28(31,32)33/h4-8,10,12H,9,11,13H2,1-3H3,(H,42,43)(H3,34,36,37,38,41)
InChIKeyWSGLLEMAAIPASH-UHFFFAOYSA-N
XLogP4.97
TPSA148.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.55
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[3-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2,2-dimethylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2,2-dimethylpropanoic acid (CID 129242960) is 3-[3-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2,2-dimethylpropanoic acid is CC(C)(Cc1cccc(C2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5ncccc45)nc(N)c32)c1)C(=O)O.
What is the InChIKey of 3-[3-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is WSGLLEMAAIPASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F5N7O3/c1-25(2,24(42)43)13-14-6-4-7-15(12-14)26(3)17-19(34)36-21(37-20(17)38-23(26)41)18-16-8-5-10-35-22(16)40(39-18)11-9-27(29,30)28(31,32)33/h4-8,10,12H,9,11,13H2,1-3H3,(H,42,43)(H3,34,36,37,38,41).
What are the key properties of 3-[3-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2,2-dimethylpropanoic acid?
3-[3-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 603.55 g/mol, XLogP of 4.97, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 129242960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).