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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-benzyl-5-bromo-4-[4-(2-fluorophenyl)piperazin-1-yl]pyrrolo[2,3-d]pyrimidine
CID 155755183
2-(7-phenyl-4-pyrrolidin-1-ylpyrrolo[3,2-d]pyrimidin-5-yl)acetic acid
CID 95916419
4-(azepan-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylic acid
CID 53213452
N-(2-bromophenyl)-2-(4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)acetamide
CID 53196229
7-(2-hydroxyethyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 84818437
2-[4-chloro-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid
CID 87609031
(2S)-2-[4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 96541906
6-(azetidin-1-yl)-9-methylpurine
CID 147079717
1-[7-(benzenesulfonyl)-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]-N-methylpiperidin-4-amine
CID 67988152
9-(cyclopropylmethyl)-6-piperidin-1-ylpurine
CID 10634902
7-(3-chlorophenyl)-5-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine
CID 1069978
7-(oxolan-2-ylmethyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 84818438

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).