6H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid

C8H7F3N4O4S — CID 174859997

IUPAC6H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESNS(=O)(=O)c1ncc2c[nH]cc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H6N4O2S.C2HF3O2/c7-13(11,12)6-9-2-4-1-8-3-5(4)10-6;3-2(4,5)1(6)7/h1-3,8H,(H2,7,11,12);(H,6,7)
InChIKeyGFEWVGZRJQXOGM-UHFFFAOYSA-N
MW312.23 g/mol
LogP0.24
Rot. Bonds1

About 6H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid

6H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 174859997) has the molecular formula C8H7F3N4O4S and a molecular weight of 312.23 g/mol. Its IUPAC name is 6H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID174859997
Molecular FormulaC8H7F3N4O4S
Molecular Weight312.23 g/mol
Exact Mass312.01
IUPAC Name6H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESNS(=O)(=O)c1ncc2c[nH]cc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H6N4O2S.C2HF3O2/c7-13(11,12)6-9-2-4-1-8-3-5(4)10-6;3-2(4,5)1(6)7/h1-3,8H,(H2,7,11,12);(H,6,7)
InChIKeyGFEWVGZRJQXOGM-UHFFFAOYSA-N
XLogP0.24
TPSA139.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 6H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid (CID 174859997) is 6H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid is NS(=O)(=O)c1ncc2c[nH]cc2n1.O=C(O)C(F)(F)F.
What is the InChIKey of 6H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is GFEWVGZRJQXOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O2S.C2HF3O2/c7-13(11,12)6-9-2-4-1-8-3-5(4)10-6;3-2(4,5)1(6)7/h1-3,8H,(H2,7,11,12);(H,6,7).
What are the key properties of 6H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid?
6H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 312.23 g/mol, XLogP of 0.24, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174859997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).