2-(5-bromo-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)acetic acid

C12H13BrN4O2 — CID 68877949

IUPAC2-(5-bromo-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)acetic acid
SMILESO=C(O)Cn1cc(Br)c2c(N3CCCC3)ncnc21
InChIInChI=1S/C12H13BrN4O2/c13-8-5-17(6-9(18)19)12-10(8)11(14-7-15-12)16-3-1-2-4-16/h5,7H,1-4,6H2,(H,18,19)
InChIKeyCULVSTGMTWJUMV-UHFFFAOYSA-N
MW325.17 g/mol
LogP1.88
Rot. Bonds3

About 2-(5-bromo-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)acetic acid

2-(5-bromo-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)acetic acid (PubChem CID 68877949) has the molecular formula C12H13BrN4O2 and a molecular weight of 325.17 g/mol. Its IUPAC name is 2-(5-bromo-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)acetic acid.

Molecular Properties

Compound Name2-(5-bromo-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)acetic acid
PubChem CID68877949
Molecular FormulaC12H13BrN4O2
Molecular Weight325.17 g/mol
Exact Mass324.02
IUPAC Name2-(5-bromo-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)acetic acid
SMILESO=C(O)Cn1cc(Br)c2c(N3CCCC3)ncnc21
InChIInChI=1S/C12H13BrN4O2/c13-8-5-17(6-9(18)19)12-10(8)11(14-7-15-12)16-3-1-2-4-16/h5,7H,1-4,6H2,(H,18,19)
InChIKeyCULVSTGMTWJUMV-UHFFFAOYSA-N
XLogP1.88
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)acetic acid?
The IUPAC name of 2-(5-bromo-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)acetic acid (CID 68877949) is 2-(5-bromo-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)acetic acid.
What is the SMILES notation for 2-(5-bromo-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)acetic acid?
The canonical SMILES for 2-(5-bromo-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)acetic acid is O=C(O)Cn1cc(Br)c2c(N3CCCC3)ncnc21.
What is the InChIKey of 2-(5-bromo-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)acetic acid?
The InChIKey is CULVSTGMTWJUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O2/c13-8-5-17(6-9(18)19)12-10(8)11(14-7-15-12)16-3-1-2-4-16/h5,7H,1-4,6H2,(H,18,19).
What are the key properties of 2-(5-bromo-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)acetic acid?
2-(5-bromo-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)acetic acid has a molecular weight of 325.17 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)acetic acid is sourced from PubChem (CID 68877949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).