3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-methylpiperidine-1-carboxylic acid

C13H16ClN5O2 — CID 118115660

IUPAC3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-methylpiperidine-1-carboxylic acid
SMILESCC1CC(Nc2nc(Cl)nc3[nH]ccc23)CN(C(=O)O)C1
InChIInChI=1S/C13H16ClN5O2/c1-7-4-8(6-19(5-7)13(20)21)16-11-9-2-3-15-10(9)17-12(14)18-11/h2-3,7-8H,4-6H2,1H3,(H,20,21)(H2,15,16,17,18)
InChIKeyGELJRIFKMJIQLF-UHFFFAOYSA-N
MW309.76 g/mol
LogP2.41
Rot. Bonds2

About 3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-methylpiperidine-1-carboxylic acid

3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-methylpiperidine-1-carboxylic acid (PubChem CID 118115660) has the molecular formula C13H16ClN5O2 and a molecular weight of 309.76 g/mol. Its IUPAC name is 3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-methylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-methylpiperidine-1-carboxylic acid
PubChem CID118115660
Molecular FormulaC13H16ClN5O2
Molecular Weight309.76 g/mol
Exact Mass309.10
IUPAC Name3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-methylpiperidine-1-carboxylic acid
SMILESCC1CC(Nc2nc(Cl)nc3[nH]ccc23)CN(C(=O)O)C1
InChIInChI=1S/C13H16ClN5O2/c1-7-4-8(6-19(5-7)13(20)21)16-11-9-2-3-15-10(9)17-12(14)18-11/h2-3,7-8H,4-6H2,1H3,(H,20,21)(H2,15,16,17,18)
InChIKeyGELJRIFKMJIQLF-UHFFFAOYSA-N
XLogP2.41
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-methylpiperidine-1-carboxylic acid?
The IUPAC name of 3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-methylpiperidine-1-carboxylic acid (CID 118115660) is 3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-methylpiperidine-1-carboxylic acid.
What is the SMILES notation for 3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-methylpiperidine-1-carboxylic acid?
The canonical SMILES for 3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-methylpiperidine-1-carboxylic acid is CC1CC(Nc2nc(Cl)nc3[nH]ccc23)CN(C(=O)O)C1.
What is the InChIKey of 3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-methylpiperidine-1-carboxylic acid?
The InChIKey is GELJRIFKMJIQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O2/c1-7-4-8(6-19(5-7)13(20)21)16-11-9-2-3-15-10(9)17-12(14)18-11/h2-3,7-8H,4-6H2,1H3,(H,20,21)(H2,15,16,17,18).
What are the key properties of 3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-methylpiperidine-1-carboxylic acid?
3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-methylpiperidine-1-carboxylic acid has a molecular weight of 309.76 g/mol, XLogP of 2.41, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 118115660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).