(2S)-4-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-2-methylpyrrolidine-1-carboxylic acid

C13H16BrN5O2 — CID 155287687

IUPAC(2S)-4-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-2-methylpyrrolidine-1-carboxylic acid
SMILESC[C@H]1CC(c2c(Br)c3c(N)ncnc3n2C)CN1C(=O)O
InChIInChI=1S/C13H16BrN5O2/c1-6-3-7(4-19(6)13(20)21)10-9(14)8-11(15)16-5-17-12(8)18(10)2/h5-7H,3-4H2,1-2H3,(H,20,21)(H2,15,16,17)/t6-,7?/m0/s1
InChIKeyPMFGMZWHIIMXTF-PKPIPKONSA-N
MW354.21 g/mol
LogP2.17
Rot. Bonds1

About (2S)-4-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-2-methylpyrrolidine-1-carboxylic acid

(2S)-4-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-2-methylpyrrolidine-1-carboxylic acid (PubChem CID 155287687) has the molecular formula C13H16BrN5O2 and a molecular weight of 354.21 g/mol. Its IUPAC name is (2S)-4-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-2-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-2-methylpyrrolidine-1-carboxylic acid
PubChem CID155287687
Molecular FormulaC13H16BrN5O2
Molecular Weight354.21 g/mol
Exact Mass353.05
IUPAC Name(2S)-4-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-2-methylpyrrolidine-1-carboxylic acid
SMILESC[C@H]1CC(c2c(Br)c3c(N)ncnc3n2C)CN1C(=O)O
InChIInChI=1S/C13H16BrN5O2/c1-6-3-7(4-19(6)13(20)21)10-9(14)8-11(15)16-5-17-12(8)18(10)2/h5-7H,3-4H2,1-2H3,(H,20,21)(H2,15,16,17)/t6-,7?/m0/s1
InChIKeyPMFGMZWHIIMXTF-PKPIPKONSA-N
XLogP2.17
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-6-bromo-7-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 169213123
6-bromo-7-methyl-5-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 169213181
tert-butyl 3-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-2,5-dihydropyrrole-1-carboxylate
CID 155287903
CID 155723039
CID 155723039
N-[4-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-methylprop-2-enamide
CID 155308889
1-[(1R,5S)-6-[2-(4-amino-5-bromo-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one
CID 163376716
(1R)-4-(4-amino-6-chloro-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)cyclohex-3-ene-1-carboxylic acid
CID 155287910
4-amino-1-[(1R,2S)-2-methylcyclopentyl]pyrazolo[3,4-d]pyrimidine-3-carboxylic acid
CID 140834541
(2S)-4-[5-(2-fluorophenyl)-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid
CID 175580889
4-(4-amino-6,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)benzoic acid
CID 155723166
(2R,4R)-2-methyl-4-(4-phenoxyphenyl)pyrrolidine-1-carboxylic acid
CID 57185513
(2R,5S)-4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)-2,5-dimethylpiperidine-1-carboxylic acid
CID 170347554

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-2-methylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-4-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-2-methylpyrrolidine-1-carboxylic acid (CID 155287687) is (2S)-4-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-2-methylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-2-methylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-4-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-2-methylpyrrolidine-1-carboxylic acid is C[C@H]1CC(c2c(Br)c3c(N)ncnc3n2C)CN1C(=O)O.
What is the InChIKey of (2S)-4-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-2-methylpyrrolidine-1-carboxylic acid?
The InChIKey is PMFGMZWHIIMXTF-PKPIPKONSA-N. The full InChI is InChI=1S/C13H16BrN5O2/c1-6-3-7(4-19(6)13(20)21)10-9(14)8-11(15)16-5-17-12(8)18(10)2/h5-7H,3-4H2,1-2H3,(H,20,21)(H2,15,16,17)/t6-,7?/m0/s1.
What are the key properties of (2S)-4-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-2-methylpyrrolidine-1-carboxylic acid?
(2S)-4-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-2-methylpyrrolidine-1-carboxylic acid has a molecular weight of 354.21 g/mol, XLogP of 2.17, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-2-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155287687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).