N-[(3R,4S)-4-cyclopropyl-1-propylsulfonylpyrrolidin-3-yl]-5-fluoro-4-methoxypyrimidin-2-amine

C15H23FN4O3S — CID 86282973

IUPACN-[(3R,4S)-4-cyclopropyl-1-propylsulfonylpyrrolidin-3-yl]-5-fluoro-4-methoxypyrimidin-2-amine
SMILESCCCS(=O)(=O)N1C[C@H](Nc2ncc(F)c(OC)n2)[C@@H](C2CC2)C1
InChIInChI=1S/C15H23FN4O3S/c1-3-6-24(21,22)20-8-11(10-4-5-10)13(9-20)18-15-17-7-12(16)14(19-15)23-2/h7,10-11,13H,3-6,8-9H2,1-2H3,(H,17,18,19)/t11-,13+/m1/s1
InChIKeyORSLZFCFUWSUFY-YPMHNXCESA-N
MW358.44 g/mol
LogP1.49
Rot. Bonds7

About N-[(3R,4S)-4-cyclopropyl-1-propylsulfonylpyrrolidin-3-yl]-5-fluoro-4-methoxypyrimidin-2-amine

N-[(3R,4S)-4-cyclopropyl-1-propylsulfonylpyrrolidin-3-yl]-5-fluoro-4-methoxypyrimidin-2-amine (PubChem CID 86282973) has the molecular formula C15H23FN4O3S and a molecular weight of 358.44 g/mol. Its IUPAC name is N-[(3R,4S)-4-cyclopropyl-1-propylsulfonylpyrrolidin-3-yl]-5-fluoro-4-methoxypyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3R,4S)-4-cyclopropyl-1-propylsulfonylpyrrolidin-3-yl]-5-fluoro-4-methoxypyrimidin-2-amine
PubChem CID86282973
Molecular FormulaC15H23FN4O3S
Molecular Weight358.44 g/mol
Exact Mass358.15
IUPAC NameN-[(3R,4S)-4-cyclopropyl-1-propylsulfonylpyrrolidin-3-yl]-5-fluoro-4-methoxypyrimidin-2-amine
SMILESCCCS(=O)(=O)N1C[C@H](Nc2ncc(F)c(OC)n2)[C@@H](C2CC2)C1
InChIInChI=1S/C15H23FN4O3S/c1-3-6-24(21,22)20-8-11(10-4-5-10)13(9-20)18-15-17-7-12(16)14(19-15)23-2/h7,10-11,13H,3-6,8-9H2,1-2H3,(H,17,18,19)/t11-,13+/m1/s1
InChIKeyORSLZFCFUWSUFY-YPMHNXCESA-N
XLogP1.49
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-cyclopropyl-1-propylsulfonylpyrrolidin-3-yl]-5-fluoro-4-methoxypyrimidin-2-amine?
The IUPAC name of N-[(3R,4S)-4-cyclopropyl-1-propylsulfonylpyrrolidin-3-yl]-5-fluoro-4-methoxypyrimidin-2-amine (CID 86282973) is N-[(3R,4S)-4-cyclopropyl-1-propylsulfonylpyrrolidin-3-yl]-5-fluoro-4-methoxypyrimidin-2-amine.
What is the SMILES notation for N-[(3R,4S)-4-cyclopropyl-1-propylsulfonylpyrrolidin-3-yl]-5-fluoro-4-methoxypyrimidin-2-amine?
The canonical SMILES for N-[(3R,4S)-4-cyclopropyl-1-propylsulfonylpyrrolidin-3-yl]-5-fluoro-4-methoxypyrimidin-2-amine is CCCS(=O)(=O)N1C[C@H](Nc2ncc(F)c(OC)n2)[C@@H](C2CC2)C1.
What is the InChIKey of N-[(3R,4S)-4-cyclopropyl-1-propylsulfonylpyrrolidin-3-yl]-5-fluoro-4-methoxypyrimidin-2-amine?
The InChIKey is ORSLZFCFUWSUFY-YPMHNXCESA-N. The full InChI is InChI=1S/C15H23FN4O3S/c1-3-6-24(21,22)20-8-11(10-4-5-10)13(9-20)18-15-17-7-12(16)14(19-15)23-2/h7,10-11,13H,3-6,8-9H2,1-2H3,(H,17,18,19)/t11-,13+/m1/s1.
What are the key properties of N-[(3R,4S)-4-cyclopropyl-1-propylsulfonylpyrrolidin-3-yl]-5-fluoro-4-methoxypyrimidin-2-amine?
N-[(3R,4S)-4-cyclopropyl-1-propylsulfonylpyrrolidin-3-yl]-5-fluoro-4-methoxypyrimidin-2-amine has a molecular weight of 358.44 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-cyclopropyl-1-propylsulfonylpyrrolidin-3-yl]-5-fluoro-4-methoxypyrimidin-2-amine is sourced from PubChem (CID 86282973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).