1-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-ylsulfonyl)-1,2-dimethylguanidine;2,2,2-trifluoroacetic acid

C11H15F3N6O4S — CID 175033141

IUPAC1-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-ylsulfonyl)-1,2-dimethylguanidine;2,2,2-trifluoroacetic acid
SMILESC/N=C(\N)N(C)S(=O)(=O)c1ncc2c(n1)CNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C9H14N6O2S.C2HF3O2/c1-11-8(10)15(2)18(16,17)9-13-4-6-3-12-5-7(6)14-9;3-2(4,5)1(6)7/h4,12H,3,5H2,1-2H3,(H2,10,11);(H,6,7)
InChIKeyCYWKRDAGTAWHAQ-UHFFFAOYSA-N
MW384.34 g/mol
LogP-0.72
Rot. Bonds2

About 1-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-ylsulfonyl)-1,2-dimethylguanidine;2,2,2-trifluoroacetic acid

1-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-ylsulfonyl)-1,2-dimethylguanidine;2,2,2-trifluoroacetic acid (PubChem CID 175033141) has the molecular formula C11H15F3N6O4S and a molecular weight of 384.34 g/mol. Its IUPAC name is 1-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-ylsulfonyl)-1,2-dimethylguanidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-ylsulfonyl)-1,2-dimethylguanidine;2,2,2-trifluoroacetic acid
PubChem CID175033141
Molecular FormulaC11H15F3N6O4S
Molecular Weight384.34 g/mol
Exact Mass384.08
IUPAC Name1-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-ylsulfonyl)-1,2-dimethylguanidine;2,2,2-trifluoroacetic acid
SMILESC/N=C(\N)N(C)S(=O)(=O)c1ncc2c(n1)CNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C9H14N6O2S.C2HF3O2/c1-11-8(10)15(2)18(16,17)9-13-4-6-3-12-5-7(6)14-9;3-2(4,5)1(6)7/h4,12H,3,5H2,1-2H3,(H2,10,11);(H,6,7)
InChIKeyCYWKRDAGTAWHAQ-UHFFFAOYSA-N
XLogP-0.72
TPSA150.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-ylsulfonyl)-1,2-dimethylguanidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-ylsulfonyl)-1,2-dimethylguanidine;2,2,2-trifluoroacetic acid (CID 175033141) is 1-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-ylsulfonyl)-1,2-dimethylguanidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-ylsulfonyl)-1,2-dimethylguanidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-ylsulfonyl)-1,2-dimethylguanidine;2,2,2-trifluoroacetic acid is C/N=C(\N)N(C)S(=O)(=O)c1ncc2c(n1)CNC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-ylsulfonyl)-1,2-dimethylguanidine;2,2,2-trifluoroacetic acid?
The InChIKey is CYWKRDAGTAWHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6O2S.C2HF3O2/c1-11-8(10)15(2)18(16,17)9-13-4-6-3-12-5-7(6)14-9;3-2(4,5)1(6)7/h4,12H,3,5H2,1-2H3,(H2,10,11);(H,6,7).
What are the key properties of 1-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-ylsulfonyl)-1,2-dimethylguanidine;2,2,2-trifluoroacetic acid?
1-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-ylsulfonyl)-1,2-dimethylguanidine;2,2,2-trifluoroacetic acid has a molecular weight of 384.34 g/mol, XLogP of -0.72, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-ylsulfonyl)-1,2-dimethylguanidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175033141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).