2-pyrrolidin-1-ylsulfonyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid

C12H15F3N4O4S — CID 162319350

IUPAC2-pyrrolidin-1-ylsulfonyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(c1ncc2c(n1)CNC2)N1CCCC1
InChIInChI=1S/C10H14N4O2S.C2HF3O2/c15-17(16,14-3-1-2-4-14)10-12-6-8-5-11-7-9(8)13-10;3-2(4,5)1(6)7/h6,11H,1-5,7H2;(H,6,7)
InChIKeyJOLBCIPUVBIUCE-UHFFFAOYSA-N
MW368.34 g/mol
LogP0.50
Rot. Bonds2

About 2-pyrrolidin-1-ylsulfonyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid

2-pyrrolidin-1-ylsulfonyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid (PubChem CID 162319350) has the molecular formula C12H15F3N4O4S and a molecular weight of 368.34 g/mol. Its IUPAC name is 2-pyrrolidin-1-ylsulfonyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-pyrrolidin-1-ylsulfonyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid
PubChem CID162319350
Molecular FormulaC12H15F3N4O4S
Molecular Weight368.34 g/mol
Exact Mass368.08
IUPAC Name2-pyrrolidin-1-ylsulfonyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(c1ncc2c(n1)CNC2)N1CCCC1
InChIInChI=1S/C10H14N4O2S.C2HF3O2/c15-17(16,14-3-1-2-4-14)10-12-6-8-5-11-7-9(8)13-10;3-2(4,5)1(6)7/h6,11H,1-5,7H2;(H,6,7)
InChIKeyJOLBCIPUVBIUCE-UHFFFAOYSA-N
XLogP0.50
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-ylsulfonyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-pyrrolidin-1-ylsulfonyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid (CID 162319350) is 2-pyrrolidin-1-ylsulfonyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-pyrrolidin-1-ylsulfonyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-pyrrolidin-1-ylsulfonyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(c1ncc2c(n1)CNC2)N1CCCC1.
What is the InChIKey of 2-pyrrolidin-1-ylsulfonyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid?
The InChIKey is JOLBCIPUVBIUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2S.C2HF3O2/c15-17(16,14-3-1-2-4-14)10-12-6-8-5-11-7-9(8)13-10;3-2(4,5)1(6)7/h6,11H,1-5,7H2;(H,6,7).
What are the key properties of 2-pyrrolidin-1-ylsulfonyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid?
2-pyrrolidin-1-ylsulfonyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid has a molecular weight of 368.34 g/mol, XLogP of 0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-ylsulfonyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162319350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).