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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Related Compounds

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CID 71581433
CID 16194320
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CID 10016952
CID 10016952
CID 254758
CID 254758
CID 134158339
CID 134158339
CID 13011932
CID 13011932
CID 13011933
CID 13011933
CID 1975450
CID 1975450
CID 71539222
CID 71539222
CID 71539983
CID 71539983
CID 72375178
CID 72375178
CID 72375282
CID 72375282

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).