3-[[6-(2-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C19H16BrN7O3 — CID 135441325

IUPAC3-[[6-(2-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(Nc2nc3nonc3nc2Nc2ccccc2Br)c1O
InChIInChI=1S/C19H16BrN7O3/c1-27(2)19(29)10-6-5-9-13(14(10)28)22-16-15(21-12-8-4-3-7-11(12)20)23-17-18(24-16)26-30-25-17/h3-9,28H,1-2H3,(H,21,23,25)(H,22,24,26)
InChIKeyRWJILVFBZVTWRE-UHFFFAOYSA-N
MW470.29 g/mol
LogP3.67
Rot. Bonds5

About 3-[[6-(2-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[6-(2-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 135441325) has the molecular formula C19H16BrN7O3 and a molecular weight of 470.29 g/mol. Its IUPAC name is 3-[[6-(2-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[6-(2-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID135441325
Molecular FormulaC19H16BrN7O3
Molecular Weight470.29 g/mol
Exact Mass469.05
IUPAC Name3-[[6-(2-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(Nc2nc3nonc3nc2Nc2ccccc2Br)c1O
InChIInChI=1S/C19H16BrN7O3/c1-27(2)19(29)10-6-5-9-13(14(10)28)22-16-15(21-12-8-4-3-7-11(12)20)23-17-18(24-16)26-30-25-17/h3-9,28H,1-2H3,(H,21,23,25)(H,22,24,26)
InChIKeyRWJILVFBZVTWRE-UHFFFAOYSA-N
XLogP3.67
TPSA129.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.29
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(2-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[[6-(2-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 135441325) is 3-[[6-(2-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[6-(2-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[6-(2-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(Nc2nc3nonc3nc2Nc2ccccc2Br)c1O.
What is the InChIKey of 3-[[6-(2-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is RWJILVFBZVTWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN7O3/c1-27(2)19(29)10-6-5-9-13(14(10)28)22-16-15(21-12-8-4-3-7-11(12)20)23-17-18(24-16)26-30-25-17/h3-9,28H,1-2H3,(H,21,23,25)(H,22,24,26).
What are the key properties of 3-[[6-(2-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[[6-(2-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 470.29 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(2-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 135441325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).