3-[2-[4-amino-2-[6-chloro-1-[(3-fluoro-2-pyridinyl)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

C28H24ClFN8O4 — CID 129242763

About 3-[2-[4-amino-2-[6-chloro-1-[(3-fluoro-2-pyridinyl)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-[(3-fluoro-2-pyridinyl)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 129242763) has the molecular formula C28H24ClFN8O4 and a molecular weight of 591.00 g/mol. Its IUPAC name is 3-[2-[4-amino-2-[6-chloro-1-[(3-fluoro-2-pyridinyl)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 Name: 3-[2-[4-amino-2-[6-chloro-1-[(3-fluoro-2-pyridinyl)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: 129242763
• Molecular Formula: C28H24ClFN8O4
• Molecular Weight: 591.00 g/mol
• Exact Mass: 590.16
• IUPAC Name: 3-[2-[4-amino-2-[6-chloro-1-[(3-fluoro-2-pyridinyl)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
• SMILES: CC(C)(Cc1coc(C2(C)C(=O)Nc3nc(-c4nn(Cc5ncccc5F)c5cc(Cl)ccc45)nc(N)c32)n1)C(=O)O
• InChI: InChI=1S/C28H24ClFN8O4/c1-27(2,26(40)41)10-14-12-42-25(33-14)28(3)19-21(31)34-23(35-22(19)36-24(28)39)20-15-7-6-13(29)9-18(15)38(37-20)11-17-16(30)5-4-8-32-17/h4-9,12H,10-11H2,1-3H3,(H,40,41)(H3,31,34,35,36,39)
• InChIKey: YACRMNXTCFMIBJ-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 174.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.00
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-amino-2-[6-chloro-1-[(3-fluoro-2-pyridinyl)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-[(3-fluoro-2-pyridinyl)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 129242763) is 3-[2-[4-amino-2-[6-chloro-1-[(3-fluoro-2-pyridinyl)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-[(3-fluoro-2-pyridinyl)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-[(3-fluoro-2-pyridinyl)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(Cc5ncccc5F)c5cc(Cl)ccc45)nc(N)c32)n1)C(=O)O.

What is the InChIKey of 3-[2-[4-amino-2-[6-chloro-1-[(3-fluoro-2-pyridinyl)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 YACRMNXTCFMIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN8O4/c1-27(2,26(40)41)10-14-12-42-25(33-14)28(3)19-21(31)34-23(35-22(19)36-24(28)39)20-15-7-6-13(29)9-18(15)38(37-20)11-17-16(30)5-4-8-32-17/h4-9,12H,10-11H2,1-3H3,(H,40,41)(H3,31,34,35,36,39).

What are the key properties of 3-[2-[4-amino-2-[6-chloro-1-[(3-fluoro-2-pyridinyl)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-[(3-fluoro-2-pyridinyl)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 591.00 g/mol, XLogP of 4.21, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-amino-2-[6-chloro-1-[(3-fluoro-2-pyridinyl)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 129242763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).