6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid

C8H9F3N4O4S — CID 162325258

IUPAC6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESNS(=O)(=O)c1ncc2c(n1)CNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C6H8N4O2S.C2HF3O2/c7-13(11,12)6-9-2-4-1-8-3-5(4)10-6;3-2(4,5)1(6)7/h2,8H,1,3H2,(H2,7,11,12);(H,6,7)
InChIKeyVCSHPIYICFILEA-UHFFFAOYSA-N
MW314.25 g/mol
LogP-0.64
Rot. Bonds1

About 6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid

6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 162325258) has the molecular formula C8H9F3N4O4S and a molecular weight of 314.25 g/mol. Its IUPAC name is 6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID162325258
Molecular FormulaC8H9F3N4O4S
Molecular Weight314.25 g/mol
Exact Mass314.03
IUPAC Name6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESNS(=O)(=O)c1ncc2c(n1)CNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C6H8N4O2S.C2HF3O2/c7-13(11,12)6-9-2-4-1-8-3-5(4)10-6;3-2(4,5)1(6)7/h2,8H,1,3H2,(H2,7,11,12);(H,6,7)
InChIKeyVCSHPIYICFILEA-UHFFFAOYSA-N
XLogP-0.64
TPSA135.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid (CID 162325258) is 6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid is NS(=O)(=O)c1ncc2c(n1)CNC2.O=C(O)C(F)(F)F.
What is the InChIKey of 6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is VCSHPIYICFILEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O2S.C2HF3O2/c7-13(11,12)6-9-2-4-1-8-3-5(4)10-6;3-2(4,5)1(6)7/h2,8H,1,3H2,(H2,7,11,12);(H,6,7).
What are the key properties of 6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid?
6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 314.25 g/mol, XLogP of -0.64, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162325258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).