[1-(2,6-diaminopyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C9H12FN5O3S — CID 168677812

IUPAC[1-(2,6-diaminopyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESNc1cc(N2CC(CS(=O)(=O)F)CC2=O)nc(N)n1
InChIInChI=1S/C9H12FN5O3S/c10-19(17,18)4-5-1-8(16)15(3-5)7-2-6(11)13-9(12)14-7/h2,5H,1,3-4H2,(H4,11,12,13,14)
InChIKeyPHTFBZFFZBCDGN-UHFFFAOYSA-N
MW289.29 g/mol
LogP-0.71
Rot. Bonds3

About [1-(2,6-diaminopyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-(2,6-diaminopyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168677812) has the molecular formula C9H12FN5O3S and a molecular weight of 289.29 g/mol. Its IUPAC name is [1-(2,6-diaminopyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-(2,6-diaminopyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168677812
Molecular FormulaC9H12FN5O3S
Molecular Weight289.29 g/mol
Exact Mass289.06
IUPAC Name[1-(2,6-diaminopyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESNc1cc(N2CC(CS(=O)(=O)F)CC2=O)nc(N)n1
InChIInChI=1S/C9H12FN5O3S/c10-19(17,18)4-5-1-8(16)15(3-5)7-2-6(11)13-9(12)14-7/h2,5H,1,3-4H2,(H4,11,12,13,14)
InChIKeyPHTFBZFFZBCDGN-UHFFFAOYSA-N
XLogP-0.71
TPSA132.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(2,6-diaminopyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-(2,6-diaminopyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168677812) is [1-(2,6-diaminopyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-(2,6-diaminopyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-(2,6-diaminopyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is Nc1cc(N2CC(CS(=O)(=O)F)CC2=O)nc(N)n1.
What is the InChIKey of [1-(2,6-diaminopyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is PHTFBZFFZBCDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN5O3S/c10-19(17,18)4-5-1-8(16)15(3-5)7-2-6(11)13-9(12)14-7/h2,5H,1,3-4H2,(H4,11,12,13,14).
What are the key properties of [1-(2,6-diaminopyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-(2,6-diaminopyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 289.29 g/mol, XLogP of -0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-diaminopyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168677812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).