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

C28H25FN8O3S — CID 129242911

IUPAC3-[2-[(5S)-4-amino-2-[1-[(3-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1csc([C@]2(C)C(=O)Nc3nc(-c4nn(Cc5cccc(F)c5)c5ncccc45)nc(N)c32)n1)C(=O)O
InChIInChI=1S/C28H25FN8O3S/c1-27(2,26(39)40)11-16-13-41-25(32-16)28(3)18-20(30)33-22(34-21(18)35-24(28)38)19-17-8-5-9-31-23(17)37(36-19)12-14-6-4-7-15(29)10-14/h4-10,13H,11-12H2,1-3H3,(H,39,40)(H3,30,33,34,35,38)/t28-/m0/s1
InChIKeyURRWWDJKZGWVEX-NDEPHWFRSA-N
MW572.63 g/mol
LogP4.03
Rot. Bonds7

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

3-[2-[(5S)-4-amino-2-[1-[(3-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid (PubChem CID 129242911) has the molecular formula C28H25FN8O3S and a molecular weight of 572.63 g/mol. Its IUPAC name is 3-[2-[(5S)-4-amino-2-[1-[(3-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2-[(5S)-4-amino-2-[1-[(3-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid
PubChem CID129242911
Molecular FormulaC28H25FN8O3S
Molecular Weight572.63 g/mol
Exact Mass572.18
IUPAC Name3-[2-[(5S)-4-amino-2-[1-[(3-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1csc([C@]2(C)C(=O)Nc3nc(-c4nn(Cc5cccc(F)c5)c5ncccc45)nc(N)c32)n1)C(=O)O
InChIInChI=1S/C28H25FN8O3S/c1-27(2,26(39)40)11-16-13-41-25(32-16)28(3)18-20(30)33-22(34-21(18)35-24(28)38)19-17-8-5-9-31-23(17)37(36-19)12-14-6-4-7-15(29)10-14/h4-10,13H,11-12H2,1-3H3,(H,39,40)(H3,30,33,34,35,38)/t28-/m0/s1
InChIKeyURRWWDJKZGWVEX-NDEPHWFRSA-N
XLogP4.03
TPSA161.80 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.63
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5S)-4-amino-2-[1-[(3-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2-[(5S)-4-amino-2-[1-[(3-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid (CID 129242911) is 3-[2-[(5S)-4-amino-2-[1-[(3-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2-[(5S)-4-amino-2-[1-[(3-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2-[(5S)-4-amino-2-[1-[(3-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid is CC(C)(Cc1csc([C@]2(C)C(=O)Nc3nc(-c4nn(Cc5cccc(F)c5)c5ncccc45)nc(N)c32)n1)C(=O)O.
What is the InChIKey of 3-[2-[(5S)-4-amino-2-[1-[(3-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid?
The InChIKey is URRWWDJKZGWVEX-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H25FN8O3S/c1-27(2,26(39)40)11-16-13-41-25(32-16)28(3)18-20(30)33-22(34-21(18)35-24(28)38)19-17-8-5-9-31-23(17)37(36-19)12-14-6-4-7-15(29)10-14/h4-10,13H,11-12H2,1-3H3,(H,39,40)(H3,30,33,34,35,38)/t28-/m0/s1.
What are the key properties of 3-[2-[(5S)-4-amino-2-[1-[(3-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid?
3-[2-[(5S)-4-amino-2-[1-[(3-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid has a molecular weight of 572.63 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5S)-4-amino-2-[1-[(3-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 129242911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).