3-[(2-bromo-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid

C18H23BrN4O2 — CID 146458907

IUPAC3-[(2-bromo-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCC(C)n1ccc2c(NC3C4CCC(CC4)C3C(=O)O)nc(Br)nc21
InChIInChI=1S/C18H23BrN4O2/c1-9(2)23-8-7-12-15(21-18(19)22-16(12)23)20-14-11-5-3-10(4-6-11)13(14)17(24)25/h7-11,13-14H,3-6H2,1-2H3,(H,24,25)(H,20,21,22)
InChIKeyOUXAVYJJLONIGS-UHFFFAOYSA-N
MW407.31 g/mol
LogP4.08
Rot. Bonds4

About 3-[(2-bromo-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[(2-bromo-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 146458907) has the molecular formula C18H23BrN4O2 and a molecular weight of 407.31 g/mol. Its IUPAC name is 3-[(2-bromo-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-bromo-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID146458907
Molecular FormulaC18H23BrN4O2
Molecular Weight407.31 g/mol
Exact Mass406.10
IUPAC Name3-[(2-bromo-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCC(C)n1ccc2c(NC3C4CCC(CC4)C3C(=O)O)nc(Br)nc21
InChIInChI=1S/C18H23BrN4O2/c1-9(2)23-8-7-12-15(21-18(19)22-16(12)23)20-14-11-5-3-10(4-6-11)13(14)17(24)25/h7-11,13-14H,3-6H2,1-2H3,(H,24,25)(H,20,21,22)
InChIKeyOUXAVYJJLONIGS-UHFFFAOYSA-N
XLogP4.08
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(2-bromo-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Related Compounds

3-[(6-chloro-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 138692999
ethyl (2R,3R)-3-[(2-bromo-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
CID 175888227
3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 155229894
3-[(7-benzyl-2-chloropyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 137351842
(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-7-(1,3-difluoropropan-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 135136678
3-[[2-bromo-5-fluoro-6-(thiadiazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 146458925
3-[(8-bromo-2-chloroquinazolin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 138685853
(2S,3S)-3-[[7-acetyl-2-(5,7-difluoro-1H-indol-3-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272588
(2S,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272645
3-[(2-chloropyrido[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 137352013
ethyl (2R,3R)-3-[(2-bromo-5-fluoro-6-pyrrol-1-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
CID 175888014
3-[(2-bromo-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 146459016

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[(2-bromo-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 146458907) is 3-[(2-bromo-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[(2-bromo-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[(2-bromo-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid is CC(C)n1ccc2c(NC3C4CCC(CC4)C3C(=O)O)nc(Br)nc21.
What is the InChIKey of 3-[(2-bromo-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is OUXAVYJJLONIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4O2/c1-9(2)23-8-7-12-15(21-18(19)22-16(12)23)20-14-11-5-3-10(4-6-11)13(14)17(24)25/h7-11,13-14H,3-6H2,1-2H3,(H,24,25)(H,20,21,22).
What are the key properties of 3-[(2-bromo-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[(2-bromo-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 407.31 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 146458907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).