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

C9H11F3N4O4S — CID 161079792

IUPACN-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCNS(=O)(=O)c1ncc2c(n1)CNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C7H10N4O2S.C2HF3O2/c1-8-14(12,13)7-10-3-5-2-9-4-6(5)11-7;3-2(4,5)1(6)7/h3,8-9H,2,4H2,1H3;(H,6,7)
InChIKeyCQWFTQMYUIAPHC-UHFFFAOYSA-N
MW328.27 g/mol
LogP-0.38
Rot. Bonds2

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

N-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 161079792) has the molecular formula C9H11F3N4O4S and a molecular weight of 328.27 g/mol. Its IUPAC name is N-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID161079792
Molecular FormulaC9H11F3N4O4S
Molecular Weight328.27 g/mol
Exact Mass328.05
IUPAC NameN-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCNS(=O)(=O)c1ncc2c(n1)CNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C7H10N4O2S.C2HF3O2/c1-8-14(12,13)7-10-3-5-2-9-4-6(5)11-7;3-2(4,5)1(6)7/h3,8-9H,2,4H2,1H3;(H,6,7)
InChIKeyCQWFTQMYUIAPHC-UHFFFAOYSA-N
XLogP-0.38
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-Trifluoromethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine trifluoroacetate
CID 86607007
Tert-butyl 2-(trifluoromethylsulfonyloxy)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 129099295
N-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 158196201
2-pyrrolidin-1-ylsulfonyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid
CID 162319350
6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 162325258
6H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 174859997
2-methylsulfonyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid
CID 175028711
(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-ylsulfonylamino) 2,2,2-trifluoroacetate
CID 175030318
N,N-dimethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 175030888
1-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-ylsulfonyl)-1,2-dimethylguanidine;2,2,2-trifluoroacetic acid
CID 175033141
2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid
CID 175875865
6-((3,3,3-trifluoropropyl)sulfonyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine
CID 92123109

Frequently Asked Questions

What is the IUPAC name of N-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid (CID 161079792) is N-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid is CNS(=O)(=O)c1ncc2c(n1)CNC2.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is CQWFTQMYUIAPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O2S.C2HF3O2/c1-8-14(12,13)7-10-3-5-2-9-4-6(5)11-7;3-2(4,5)1(6)7/h3,8-9H,2,4H2,1H3;(H,6,7).
What are the key properties of N-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid?
N-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 328.27 g/mol, XLogP of -0.38, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161079792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).