3-[2-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-oxazol-4-yl]-2,2-dimethylpropanoic acid

C29H25ClFN7O4 — CID 129242959

IUPAC3-[2-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-oxazol-4-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1coc(C2(C)C(=O)Nc3nc(-c4nn(Cc5ccccc5F)c5cc(Cl)ccc45)nc(N)c32)n1)C(=O)O
InChIInChI=1S/C29H25ClFN7O4/c1-28(2,27(40)41)11-16-13-42-26(33-16)29(3)20-22(32)34-24(35-23(20)36-25(29)39)21-17-9-8-15(30)10-19(17)38(37-21)12-14-6-4-5-7-18(14)31/h4-10,13H,11-12H2,1-3H3,(H,40,41)(H3,32,34,35,36,39)
InChIKeyIUCOGXQLGDOPBO-UHFFFAOYSA-N
MW590.02 g/mol
LogP4.82
Rot. Bonds7

About 3-[2-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-oxazol-4-yl]-2,2-dimethylpropanoic acid

3-[2-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-oxazol-4-yl]-2,2-dimethylpropanoic acid (PubChem CID 129242959) has the molecular formula C29H25ClFN7O4 and a molecular weight of 590.02 g/mol. Its IUPAC name is 3-[2-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-oxazol-4-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-oxazol-4-yl]-2,2-dimethylpropanoic acid
PubChem CID129242959
Molecular FormulaC29H25ClFN7O4
Molecular Weight590.02 g/mol
Exact Mass589.16
IUPAC Name3-[2-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-oxazol-4-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1coc(C2(C)C(=O)Nc3nc(-c4nn(Cc5ccccc5F)c5cc(Cl)ccc45)nc(N)c32)n1)C(=O)O
InChIInChI=1S/C29H25ClFN7O4/c1-28(2,27(40)41)11-16-13-42-26(33-16)29(3)20-22(32)34-24(35-23(20)36-25(29)39)21-17-9-8-15(30)10-19(17)38(37-21)12-14-6-4-5-7-18(14)31/h4-10,13H,11-12H2,1-3H3,(H,40,41)(H3,32,34,35,36,39)
InChIKeyIUCOGXQLGDOPBO-UHFFFAOYSA-N
XLogP4.82
TPSA162.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.02
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[2-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-oxazol-4-yl]-2,2-dimethylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-oxazol-4-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-oxazol-4-yl]-2,2-dimethylpropanoic acid (CID 129242959) is 3-[2-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-oxazol-4-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-oxazol-4-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-oxazol-4-yl]-2,2-dimethylpropanoic acid is CC(C)(Cc1coc(C2(C)C(=O)Nc3nc(-c4nn(Cc5ccccc5F)c5cc(Cl)ccc45)nc(N)c32)n1)C(=O)O.
What is the InChIKey of 3-[2-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-oxazol-4-yl]-2,2-dimethylpropanoic acid?
The InChIKey is IUCOGXQLGDOPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClFN7O4/c1-28(2,27(40)41)11-16-13-42-26(33-16)29(3)20-22(32)34-24(35-23(20)36-25(29)39)21-17-9-8-15(30)10-19(17)38(37-21)12-14-6-4-5-7-18(14)31/h4-10,13H,11-12H2,1-3H3,(H,40,41)(H3,32,34,35,36,39).
What are the key properties of 3-[2-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-oxazol-4-yl]-2,2-dimethylpropanoic acid?
3-[2-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-oxazol-4-yl]-2,2-dimethylpropanoic acid has a molecular weight of 590.02 g/mol, XLogP of 4.82, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-oxazol-4-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 129242959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).