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

C20H22N6O3 — CID 58315472

IUPAC6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)O)cn3)nc2n1C1CCCC1
InChIInChI=1S/C20H22N6O3/c1-25(2)18(27)15-9-13-11-22-20(23-16-8-7-12(10-21-16)19(28)29)24-17(13)26(15)14-5-3-4-6-14/h7-11,14H,3-6H2,1-2H3,(H,28,29)(H,21,22,23,24)
InChIKeyKBWFQCHPVFOJEU-UHFFFAOYSA-N
MW394.44 g/mol
LogP3.09
Rot. Bonds5

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

6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid (PubChem CID 58315472) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is 6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid
PubChem CID58315472
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)O)cn3)nc2n1C1CCCC1
InChIInChI=1S/C20H22N6O3/c1-25(2)18(27)15-9-13-11-22-20(23-16-8-7-12(10-21-16)19(28)29)24-17(13)26(15)14-5-3-4-6-14/h7-11,14H,3-6H2,1-2H3,(H,28,29)(H,21,22,23,24)
InChIKeyKBWFQCHPVFOJEU-UHFFFAOYSA-N
XLogP3.09
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid (CID 58315472) is 6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[7-cyclopentyl-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)nc2n1C1CCCC1.
What is the InChIKey of 6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid?
The InChIKey is KBWFQCHPVFOJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-25(2)18(27)15-9-13-11-22-20(23-16-8-7-12(10-21-16)19(28)29)24-17(13)26(15)14-5-3-4-6-14/h7-11,14H,3-6H2,1-2H3,(H,28,29)(H,21,22,23,24).
What are the key properties of 6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid?
6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid has a molecular weight of 394.44 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 58315472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).