3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid

C10H12N4O2 — CID 122059464

IUPAC3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid
SMILESCN(CCC(=O)O)c1ncnc2[nH]ccc12
InChIInChI=1S/C10H12N4O2/c1-14(5-3-8(15)16)10-7-2-4-11-9(7)12-6-13-10/h2,4,6H,3,5H2,1H3,(H,15,16)(H,11,12,13)
InChIKeyGRUOKIVOQBHPDL-UHFFFAOYSA-N
MW220.23 g/mol
LogP0.87
Rot. Bonds4

About 3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid

3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid (PubChem CID 122059464) has the molecular formula C10H12N4O2 and a molecular weight of 220.23 g/mol. Its IUPAC name is 3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid
PubChem CID122059464
Molecular FormulaC10H12N4O2
Molecular Weight220.23 g/mol
Exact Mass220.10
IUPAC Name3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid
SMILESCN(CCC(=O)O)c1ncnc2[nH]ccc12
InChIInChI=1S/C10H12N4O2/c1-14(5-3-8(15)16)10-7-2-4-11-9(7)12-6-13-10/h2,4,6H,3,5H2,1H3,(H,15,16)(H,11,12,13)
InChIKeyGRUOKIVOQBHPDL-UHFFFAOYSA-N
XLogP0.87
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid?
The IUPAC name of 3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid (CID 122059464) is 3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid is CN(CCC(=O)O)c1ncnc2[nH]ccc12.
What is the InChIKey of 3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid?
The InChIKey is GRUOKIVOQBHPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2/c1-14(5-3-8(15)16)10-7-2-4-11-9(7)12-6-13-10/h2,4,6H,3,5H2,1H3,(H,15,16)(H,11,12,13).
What are the key properties of 3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid?
3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid has a molecular weight of 220.23 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid is sourced from PubChem (CID 122059464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).