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

C10H12N4O2 — CID 122048210

IUPAC3-[(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid
SMILESCc1nc(NCCC(=O)O)c2cc[nH]c2n1
InChIInChI=1S/C10H12N4O2/c1-6-13-9-7(2-4-11-9)10(14-6)12-5-3-8(15)16/h2,4H,3,5H2,1H3,(H,15,16)(H2,11,12,13,14)
InChIKeyBNJACZBOUGNZJK-UHFFFAOYSA-N
MW220.23 g/mol
LogP1.15
Rot. Bonds4

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

3-[(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid (PubChem CID 122048210) has the molecular formula C10H12N4O2 and a molecular weight of 220.23 g/mol. Its IUPAC name is 3-[(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid
PubChem CID122048210
Molecular FormulaC10H12N4O2
Molecular Weight220.23 g/mol
Exact Mass220.10
IUPAC Name3-[(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid
SMILESCc1nc(NCCC(=O)O)c2cc[nH]c2n1
InChIInChI=1S/C10H12N4O2/c1-6-13-9-7(2-4-11-9)10(14-6)12-5-3-8(15)16/h2,4H,3,5H2,1H3,(H,15,16)(H2,11,12,13,14)
InChIKeyBNJACZBOUGNZJK-UHFFFAOYSA-N
XLogP1.15
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid?
The IUPAC name of 3-[(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid (CID 122048210) is 3-[(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid is Cc1nc(NCCC(=O)O)c2cc[nH]c2n1.
What is the InChIKey of 3-[(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid?
The InChIKey is BNJACZBOUGNZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2/c1-6-13-9-7(2-4-11-9)10(14-6)12-5-3-8(15)16/h2,4H,3,5H2,1H3,(H,15,16)(H2,11,12,13,14).
What are the key properties of 3-[(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid?
3-[(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid has a molecular weight of 220.23 g/mol, XLogP of 1.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid is sourced from PubChem (CID 122048210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).