2-anilino-3-oxo-2-(1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)propanoic acid

C14H12N6O3 — CID 87551338

IUPAC2-anilino-3-oxo-2-(1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)propanoic acid
SMILESO=CC(Nc1ccccc1)(Nc1ncc2cn[nH]c2n1)C(=O)O
InChIInChI=1S/C14H12N6O3/c21-8-14(12(22)23,18-10-4-2-1-3-5-10)19-13-15-6-9-7-16-20-11(9)17-13/h1-8,18H,(H,22,23)(H2,15,16,17,19,20)
InChIKeyDRTKVRWNEAUQJO-UHFFFAOYSA-N
MW312.29 g/mol
LogP0.86
Rot. Bonds6

About 2-anilino-3-oxo-2-(1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)propanoic acid

2-anilino-3-oxo-2-(1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)propanoic acid (PubChem CID 87551338) has the molecular formula C14H12N6O3 and a molecular weight of 312.29 g/mol. Its IUPAC name is 2-anilino-3-oxo-2-(1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)propanoic acid.

Molecular Properties

Compound Name2-anilino-3-oxo-2-(1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)propanoic acid
PubChem CID87551338
Molecular FormulaC14H12N6O3
Molecular Weight312.29 g/mol
Exact Mass312.10
IUPAC Name2-anilino-3-oxo-2-(1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)propanoic acid
SMILESO=CC(Nc1ccccc1)(Nc1ncc2cn[nH]c2n1)C(=O)O
InChIInChI=1S/C14H12N6O3/c21-8-14(12(22)23,18-10-4-2-1-3-5-10)19-13-15-6-9-7-16-20-11(9)17-13/h1-8,18H,(H,22,23)(H2,15,16,17,19,20)
InChIKeyDRTKVRWNEAUQJO-UHFFFAOYSA-N
XLogP0.86
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-3-oxo-2-(1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)propanoic acid?
The IUPAC name of 2-anilino-3-oxo-2-(1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)propanoic acid (CID 87551338) is 2-anilino-3-oxo-2-(1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)propanoic acid.
What is the SMILES notation for 2-anilino-3-oxo-2-(1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)propanoic acid?
The canonical SMILES for 2-anilino-3-oxo-2-(1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)propanoic acid is O=CC(Nc1ccccc1)(Nc1ncc2cn[nH]c2n1)C(=O)O.
What is the InChIKey of 2-anilino-3-oxo-2-(1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)propanoic acid?
The InChIKey is DRTKVRWNEAUQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O3/c21-8-14(12(22)23,18-10-4-2-1-3-5-10)19-13-15-6-9-7-16-20-11(9)17-13/h1-8,18H,(H,22,23)(H2,15,16,17,19,20).
What are the key properties of 2-anilino-3-oxo-2-(1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)propanoic acid?
2-anilino-3-oxo-2-(1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)propanoic acid has a molecular weight of 312.29 g/mol, XLogP of 0.86, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-3-oxo-2-(1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)propanoic acid is sourced from PubChem (CID 87551338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).