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

C11H15F3N4O4S — CID 158196201

IUPACN-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NS(=O)(=O)c1ncc2c(n1)CNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C9H14N4O2S.C2HF3O2/c1-6(2)13-16(14,15)9-11-4-7-3-10-5-8(7)12-9;3-2(4,5)1(6)7/h4,6,10,13H,3,5H2,1-2H3;(H,6,7)
InChIKeyBXTDARKSZBULGA-UHFFFAOYSA-N
MW356.33 g/mol
LogP0.40
Rot. Bonds3

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

N-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 158196201) has the molecular formula C11H15F3N4O4S and a molecular weight of 356.33 g/mol. Its IUPAC name is N-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID158196201
Molecular FormulaC11H15F3N4O4S
Molecular Weight356.33 g/mol
Exact Mass356.08
IUPAC NameN-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NS(=O)(=O)c1ncc2c(n1)CNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C9H14N4O2S.C2HF3O2/c1-6(2)13-16(14,15)9-11-4-7-3-10-5-8(7)12-9;3-2(4,5)1(6)7/h4,6,10,13H,3,5H2,1-2H3;(H,6,7)
InChIKeyBXTDARKSZBULGA-UHFFFAOYSA-N
XLogP0.40
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid (CID 158196201) is N-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid is CC(C)NS(=O)(=O)c1ncc2c(n1)CNC2.O=C(O)C(F)(F)F.
What is the InChIKey of N-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is BXTDARKSZBULGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2S.C2HF3O2/c1-6(2)13-16(14,15)9-11-4-7-3-10-5-8(7)12-9;3-2(4,5)1(6)7/h4,6,10,13H,3,5H2,1-2H3;(H,6,7).
What are the key properties of N-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid?
N-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 356.33 g/mol, XLogP of 0.40, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158196201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).