2-fluoro-N-[(3S,4R)-4-methyl-1-methylsulfonylpyrrolidin-3-yl]-9-propan-2-ylpurin-6-amine

C14H21FN6O2S — CID 171802407

IUPAC2-fluoro-N-[(3S,4R)-4-methyl-1-methylsulfonylpyrrolidin-3-yl]-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(N[C@@H]3CN(S(C)(=O)=O)C[C@H]3C)nc(F)nc21
InChIInChI=1S/C14H21FN6O2S/c1-8(2)21-7-16-11-12(18-14(15)19-13(11)21)17-10-6-20(5-9(10)3)24(4,22)23/h7-10H,5-6H2,1-4H3,(H,17,18,19)/t9-,10-/m1/s1
InChIKeyFBZFIYAEXPNGMA-NXEZZACHSA-N
MW356.43 g/mol
LogP1.24
Rot. Bonds4

About 2-fluoro-N-[(3S,4R)-4-methyl-1-methylsulfonylpyrrolidin-3-yl]-9-propan-2-ylpurin-6-amine

2-fluoro-N-[(3S,4R)-4-methyl-1-methylsulfonylpyrrolidin-3-yl]-9-propan-2-ylpurin-6-amine (PubChem CID 171802407) has the molecular formula C14H21FN6O2S and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-fluoro-N-[(3S,4R)-4-methyl-1-methylsulfonylpyrrolidin-3-yl]-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound Name2-fluoro-N-[(3S,4R)-4-methyl-1-methylsulfonylpyrrolidin-3-yl]-9-propan-2-ylpurin-6-amine
PubChem CID171802407
Molecular FormulaC14H21FN6O2S
Molecular Weight356.43 g/mol
Exact Mass356.14
IUPAC Name2-fluoro-N-[(3S,4R)-4-methyl-1-methylsulfonylpyrrolidin-3-yl]-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(N[C@@H]3CN(S(C)(=O)=O)C[C@H]3C)nc(F)nc21
InChIInChI=1S/C14H21FN6O2S/c1-8(2)21-7-16-11-12(18-14(15)19-13(11)21)17-10-6-20(5-9(10)3)24(4,22)23/h7-10H,5-6H2,1-4H3,(H,17,18,19)/t9-,10-/m1/s1
InChIKeyFBZFIYAEXPNGMA-NXEZZACHSA-N
XLogP1.24
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(3S,4R)-4-methyl-1-methylsulfonylpyrrolidin-3-yl]-9-propan-2-ylpurin-6-amine?
The IUPAC name of 2-fluoro-N-[(3S,4R)-4-methyl-1-methylsulfonylpyrrolidin-3-yl]-9-propan-2-ylpurin-6-amine (CID 171802407) is 2-fluoro-N-[(3S,4R)-4-methyl-1-methylsulfonylpyrrolidin-3-yl]-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for 2-fluoro-N-[(3S,4R)-4-methyl-1-methylsulfonylpyrrolidin-3-yl]-9-propan-2-ylpurin-6-amine?
The canonical SMILES for 2-fluoro-N-[(3S,4R)-4-methyl-1-methylsulfonylpyrrolidin-3-yl]-9-propan-2-ylpurin-6-amine is CC(C)n1cnc2c(N[C@@H]3CN(S(C)(=O)=O)C[C@H]3C)nc(F)nc21.
What is the InChIKey of 2-fluoro-N-[(3S,4R)-4-methyl-1-methylsulfonylpyrrolidin-3-yl]-9-propan-2-ylpurin-6-amine?
The InChIKey is FBZFIYAEXPNGMA-NXEZZACHSA-N. The full InChI is InChI=1S/C14H21FN6O2S/c1-8(2)21-7-16-11-12(18-14(15)19-13(11)21)17-10-6-20(5-9(10)3)24(4,22)23/h7-10H,5-6H2,1-4H3,(H,17,18,19)/t9-,10-/m1/s1.
What are the key properties of 2-fluoro-N-[(3S,4R)-4-methyl-1-methylsulfonylpyrrolidin-3-yl]-9-propan-2-ylpurin-6-amine?
2-fluoro-N-[(3S,4R)-4-methyl-1-methylsulfonylpyrrolidin-3-yl]-9-propan-2-ylpurin-6-amine has a molecular weight of 356.43 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(3S,4R)-4-methyl-1-methylsulfonylpyrrolidin-3-yl]-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 171802407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).