(2R)-2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]propanoic acid

C14H10Cl2N4O3 — CID 129053080

IUPAC(2R)-2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]propanoic acid
SMILESC[C@H](C(=O)O)N1Cc2ncc(-c3nc(Cl)ncc3Cl)cc2C1=O
InChIInChI=1S/C14H10Cl2N4O3/c1-6(13(22)23)20-5-10-8(12(20)21)2-7(3-17-10)11-9(15)4-18-14(16)19-11/h2-4,6H,5H2,1H3,(H,22,23)/t6-/m1/s1
InChIKeyIETWWDOBUVALJZ-ZCFIWIBFSA-N
MW353.17 g/mol
LogP2.27
Rot. Bonds3

About (2R)-2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]propanoic acid

(2R)-2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]propanoic acid (PubChem CID 129053080) has the molecular formula C14H10Cl2N4O3 and a molecular weight of 353.17 g/mol. Its IUPAC name is (2R)-2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]propanoic acid
PubChem CID129053080
Molecular FormulaC14H10Cl2N4O3
Molecular Weight353.17 g/mol
Exact Mass352.01
IUPAC Name(2R)-2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]propanoic acid
SMILESC[C@H](C(=O)O)N1Cc2ncc(-c3nc(Cl)ncc3Cl)cc2C1=O
InChIInChI=1S/C14H10Cl2N4O3/c1-6(13(22)23)20-5-10-8(12(20)21)2-7(3-17-10)11-9(15)4-18-14(16)19-11/h2-4,6H,5H2,1H3,(H,22,23)/t6-/m1/s1
InChIKeyIETWWDOBUVALJZ-ZCFIWIBFSA-N
XLogP2.27
TPSA96.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]propanoic acid
CID 129053089
(2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]propanoic acid
CID 129053088
2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide
CID 129053237
2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
CID 137478805
tert-butyl (2R)-2-[5-(5-chloro-2-methylpyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoate
CID 157362988
2-[3-[5-chloro-2-[(1-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
CID 137478631
4-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-3,3-dimethylbutanoic acid
CID 175250353
(2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(2-fluoro-5-methylphenyl)ethyl]-3-hydroxypropanamide
CID 129077757
ethyl (2R)-2-[6-(2,5-dichloropyrimidin-4-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoate
CID 163845090
(2S)-2-(4-oxo-6H-pyrrolo[3,4-c][1,2,5]oxadiazol-5-yl)propanoic acid
CID 82399172
N-[(1S)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide
CID 140960847
3-[2-(benzotriazol-1-yloxy)-5-chloropyrimidin-4-yl]-6-[(2R)-1-hydroxy-1-[[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]amino]propan-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 175634523

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]propanoic acid?
The IUPAC name of (2R)-2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]propanoic acid (CID 129053080) is (2R)-2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]propanoic acid?
The canonical SMILES for (2R)-2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]propanoic acid is C[C@H](C(=O)O)N1Cc2ncc(-c3nc(Cl)ncc3Cl)cc2C1=O.
What is the InChIKey of (2R)-2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]propanoic acid?
The InChIKey is IETWWDOBUVALJZ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C14H10Cl2N4O3/c1-6(13(22)23)20-5-10-8(12(20)21)2-7(3-17-10)11-9(15)4-18-14(16)19-11/h2-4,6H,5H2,1H3,(H,22,23)/t6-/m1/s1.
What are the key properties of (2R)-2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]propanoic acid?
(2R)-2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]propanoic acid has a molecular weight of 353.17 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]propanoic acid is sourced from PubChem (CID 129053080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).