2-[[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid

C16H18N4O3 — CID 16824772

IUPAC2-[[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid
SMILESCc1c(C)n(Cc2ccco2)c2ncnc(NC(C)C(=O)O)c12
InChIInChI=1S/C16H18N4O3/c1-9-11(3)20(7-12-5-4-6-23-12)15-13(9)14(17-8-18-15)19-10(2)16(21)22/h4-6,8,10H,7H2,1-3H3,(H,21,22)(H,17,18,19)
InChIKeyRACJZSJNLSJJOM-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.57
Rot. Bonds5

About 2-[[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid

2-[[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid (PubChem CID 16824772) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 2-[[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid
PubChem CID16824772
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name2-[[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid
SMILESCc1c(C)n(Cc2ccco2)c2ncnc(NC(C)C(=O)O)c12
InChIInChI=1S/C16H18N4O3/c1-9-11(3)20(7-12-5-4-6-23-12)15-13(9)14(17-8-18-15)19-10(2)16(21)22/h4-6,8,10H,7H2,1-3H3,(H,21,22)(H,17,18,19)
InChIKeyRACJZSJNLSJJOM-UHFFFAOYSA-N
XLogP2.57
TPSA93.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of 2-[[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid (CID 16824772) is 2-[[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for 2-[[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for 2-[[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid is Cc1c(C)n(Cc2ccco2)c2ncnc(NC(C)C(=O)O)c12.
What is the InChIKey of 2-[[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is RACJZSJNLSJJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-9-11(3)20(7-12-5-4-6-23-12)15-13(9)14(17-8-18-15)19-10(2)16(21)22/h4-6,8,10H,7H2,1-3H3,(H,21,22)(H,17,18,19).
What are the key properties of 2-[[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid?
2-[[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 314.35 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 16824772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).