4-[(2S,4S)-4-fluoro-2-[[[(3R)-thiolan-3-yl]amino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine

C15H24FN5S — CID 129342966

IUPAC4-[(2S,4S)-4-fluoro-2-[[[(3R)-thiolan-3-yl]amino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
SMILESCN(C)c1nccc(N2C[C@@H](F)C[C@H]2CN[C@@H]2CCSC2)n1
InChIInChI=1S/C15H24FN5S/c1-20(2)15-17-5-3-14(19-15)21-9-11(16)7-13(21)8-18-12-4-6-22-10-12/h3,5,11-13,18H,4,6-10H2,1-2H3/t11-,12+,13-/m0/s1
InChIKeyVPLKFQRJJHSYTR-XQQFMLRXSA-N
MW325.46 g/mol
LogP1.55
Rot. Bonds5

About 4-[(2S,4S)-4-fluoro-2-[[[(3R)-thiolan-3-yl]amino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine

4-[(2S,4S)-4-fluoro-2-[[[(3R)-thiolan-3-yl]amino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine (PubChem CID 129342966) has the molecular formula C15H24FN5S and a molecular weight of 325.46 g/mol. Its IUPAC name is 4-[(2S,4S)-4-fluoro-2-[[[(3R)-thiolan-3-yl]amino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(2S,4S)-4-fluoro-2-[[[(3R)-thiolan-3-yl]amino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
PubChem CID129342966
Molecular FormulaC15H24FN5S
Molecular Weight325.46 g/mol
Exact Mass325.17
IUPAC Name4-[(2S,4S)-4-fluoro-2-[[[(3R)-thiolan-3-yl]amino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
SMILESCN(C)c1nccc(N2C[C@@H](F)C[C@H]2CN[C@@H]2CCSC2)n1
InChIInChI=1S/C15H24FN5S/c1-20(2)15-17-5-3-14(19-15)21-9-11(16)7-13(21)8-18-12-4-6-22-10-12/h3,5,11-13,18H,4,6-10H2,1-2H3/t11-,12+,13-/m0/s1
InChIKeyVPLKFQRJJHSYTR-XQQFMLRXSA-N
XLogP1.55
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4S)-4-fluoro-2-[[[(3R)-thiolan-3-yl]amino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine?
The IUPAC name of 4-[(2S,4S)-4-fluoro-2-[[[(3R)-thiolan-3-yl]amino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine (CID 129342966) is 4-[(2S,4S)-4-fluoro-2-[[[(3R)-thiolan-3-yl]amino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine.
What is the SMILES notation for 4-[(2S,4S)-4-fluoro-2-[[[(3R)-thiolan-3-yl]amino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine?
The canonical SMILES for 4-[(2S,4S)-4-fluoro-2-[[[(3R)-thiolan-3-yl]amino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine is CN(C)c1nccc(N2C[C@@H](F)C[C@H]2CN[C@@H]2CCSC2)n1.
What is the InChIKey of 4-[(2S,4S)-4-fluoro-2-[[[(3R)-thiolan-3-yl]amino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine?
The InChIKey is VPLKFQRJJHSYTR-XQQFMLRXSA-N. The full InChI is InChI=1S/C15H24FN5S/c1-20(2)15-17-5-3-14(19-15)21-9-11(16)7-13(21)8-18-12-4-6-22-10-12/h3,5,11-13,18H,4,6-10H2,1-2H3/t11-,12+,13-/m0/s1.
What are the key properties of 4-[(2S,4S)-4-fluoro-2-[[[(3R)-thiolan-3-yl]amino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine?
4-[(2S,4S)-4-fluoro-2-[[[(3R)-thiolan-3-yl]amino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine has a molecular weight of 325.46 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4S)-4-fluoro-2-[[[(3R)-thiolan-3-yl]amino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine is sourced from PubChem (CID 129342966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).