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

C22H26N6O3 — CID 67355404

IUPAC6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)O)cn3)nc2n1C1CCCCCC1
InChIInChI=1S/C22H26N6O3/c1-27(2)20(29)17-11-15-13-24-22(25-18-10-9-14(12-23-18)21(30)31)26-19(15)28(17)16-7-5-3-4-6-8-16/h9-13,16H,3-8H2,1-2H3,(H,30,31)(H,23,24,25,26)
InChIKeyCQOIEJVFQVQPKE-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.87
Rot. Bonds5

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

6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid (PubChem CID 67355404) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid
PubChem CID67355404
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)O)cn3)nc2n1C1CCCCCC1
InChIInChI=1S/C22H26N6O3/c1-27(2)20(29)17-11-15-13-24-22(25-18-10-9-14(12-23-18)21(30)31)26-19(15)28(17)16-7-5-3-4-6-8-16/h9-13,16H,3-8H2,1-2H3,(H,30,31)(H,23,24,25,26)
InChIKeyCQOIEJVFQVQPKE-UHFFFAOYSA-N
XLogP3.87
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid (CID 67355404) is 6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid is CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)O)cn3)nc2n1C1CCCCCC1.
What is the InChIKey of 6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid?
The InChIKey is CQOIEJVFQVQPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-27(2)20(29)17-11-15-13-24-22(25-18-10-9-14(12-23-18)21(30)31)26-19(15)28(17)16-7-5-3-4-6-8-16/h9-13,16H,3-8H2,1-2H3,(H,30,31)(H,23,24,25,26).
What are the key properties of 6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid?
6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid has a molecular weight of 422.49 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 67355404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).