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

C28H26FN9O3 — CID 129243311

IUPAC3-[4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cn1cc(C2(C)C(=O)Nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c32)cn1)C(=O)O
InChIInChI=1S/C28H26FN9O3/c1-27(2,26(40)41)14-37-13-16(11-32-37)28(3)19-21(30)33-23(34-22(19)35-25(28)39)20-17-8-6-10-31-24(17)38(36-20)12-15-7-4-5-9-18(15)29/h4-11,13H,12,14H2,1-3H3,(H,40,41)(H3,30,33,34,35,39)
InChIKeyXPFKTWHNYBUDMJ-UHFFFAOYSA-N
MW555.57 g/mol
LogP3.22
Rot. Bonds7

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

3-[4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 129243311) has the molecular formula C28H26FN9O3 and a molecular weight of 555.57 g/mol. Its IUPAC name is 3-[4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid
PubChem CID129243311
Molecular FormulaC28H26FN9O3
Molecular Weight555.57 g/mol
Exact Mass555.21
IUPAC Name3-[4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cn1cc(C2(C)C(=O)Nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c32)cn1)C(=O)O
InChIInChI=1S/C28H26FN9O3/c1-27(2,26(40)41)14-37-13-16(11-32-37)28(3)19-21(30)33-23(34-22(19)35-25(28)39)20-17-8-6-10-31-24(17)38(36-20)12-15-7-4-5-9-18(15)29/h4-11,13H,12,14H2,1-3H3,(H,40,41)(H3,30,33,34,35,39)
InChIKeyXPFKTWHNYBUDMJ-UHFFFAOYSA-N
XLogP3.22
TPSA166.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.57
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid (CID 129243311) is 3-[4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid is CC(C)(Cn1cc(C2(C)C(=O)Nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c32)cn1)C(=O)O.
What is the InChIKey of 3-[4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid?
The InChIKey is XPFKTWHNYBUDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN9O3/c1-27(2,26(40)41)14-37-13-16(11-32-37)28(3)19-21(30)33-23(34-22(19)35-25(28)39)20-17-8-6-10-31-24(17)38(36-20)12-15-7-4-5-9-18(15)29/h4-11,13H,12,14H2,1-3H3,(H,40,41)(H3,30,33,34,35,39).
What are the key properties of 3-[4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid?
3-[4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 555.57 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 129243311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).