6-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid

C21H18N6O3 — CID 67354888

IUPAC6-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)O)cn3)nc2n1-c1ccccc1
InChIInChI=1S/C21H18N6O3/c1-26(2)19(28)16-10-14-12-23-21(24-17-9-8-13(11-22-17)20(29)30)25-18(14)27(16)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,29,30)(H,22,23,24,25)
InChIKeyLYGJVIRJIJUWNE-UHFFFAOYSA-N
MW402.41 g/mol
LogP2.96
Rot. Bonds5

About 6-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid

6-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid (PubChem CID 67354888) has the molecular formula C21H18N6O3 and a molecular weight of 402.41 g/mol. Its IUPAC name is 6-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid
PubChem CID67354888
Molecular FormulaC21H18N6O3
Molecular Weight402.41 g/mol
Exact Mass402.14
IUPAC Name6-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)O)cn3)nc2n1-c1ccccc1
InChIInChI=1S/C21H18N6O3/c1-26(2)19(28)16-10-14-12-23-21(24-17-9-8-13(11-22-17)20(29)30)25-18(14)27(16)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,29,30)(H,22,23,24,25)
InChIKeyLYGJVIRJIJUWNE-UHFFFAOYSA-N
XLogP2.96
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid (CID 67354888) is 6-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid is CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)O)cn3)nc2n1-c1ccccc1.
What is the InChIKey of 6-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid?
The InChIKey is LYGJVIRJIJUWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3/c1-26(2)19(28)16-10-14-12-23-21(24-17-9-8-13(11-22-17)20(29)30)25-18(14)27(16)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,29,30)(H,22,23,24,25).
What are the key properties of 6-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid?
6-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid has a molecular weight of 402.41 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 67354888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).