2-fluoro-N-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-9-propan-2-ylpurin-6-amine

C16H21FN8O2S — CID 171802453

IUPAC2-fluoro-N-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(N[C@H]3CCN(S(=O)(=O)c4cn(C)cn4)C3)nc(F)nc21
InChIInChI=1S/C16H21FN8O2S/c1-10(2)25-9-19-13-14(21-16(17)22-15(13)25)20-11-4-5-24(6-11)28(26,27)12-7-23(3)8-18-12/h7-11H,4-6H2,1-3H3,(H,20,21,22)/t11-/m0/s1
InChIKeyDUHIOOOOIXAXKI-NSHDSACASA-N
MW408.46 g/mol
LogP1.15
Rot. Bonds5

About 2-fluoro-N-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-9-propan-2-ylpurin-6-amine

2-fluoro-N-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-9-propan-2-ylpurin-6-amine (PubChem CID 171802453) has the molecular formula C16H21FN8O2S and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-fluoro-N-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound Name2-fluoro-N-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-9-propan-2-ylpurin-6-amine
PubChem CID171802453
Molecular FormulaC16H21FN8O2S
Molecular Weight408.46 g/mol
Exact Mass408.15
IUPAC Name2-fluoro-N-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(N[C@H]3CCN(S(=O)(=O)c4cn(C)cn4)C3)nc(F)nc21
InChIInChI=1S/C16H21FN8O2S/c1-10(2)25-9-19-13-14(21-16(17)22-15(13)25)20-11-4-5-24(6-11)28(26,27)12-7-23(3)8-18-12/h7-11H,4-6H2,1-3H3,(H,20,21,22)/t11-/m0/s1
InChIKeyDUHIOOOOIXAXKI-NSHDSACASA-N
XLogP1.15
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-9-propan-2-ylpurin-6-amine?
The IUPAC name of 2-fluoro-N-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-9-propan-2-ylpurin-6-amine (CID 171802453) is 2-fluoro-N-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for 2-fluoro-N-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-9-propan-2-ylpurin-6-amine?
The canonical SMILES for 2-fluoro-N-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-9-propan-2-ylpurin-6-amine is CC(C)n1cnc2c(N[C@H]3CCN(S(=O)(=O)c4cn(C)cn4)C3)nc(F)nc21.
What is the InChIKey of 2-fluoro-N-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-9-propan-2-ylpurin-6-amine?
The InChIKey is DUHIOOOOIXAXKI-NSHDSACASA-N. The full InChI is InChI=1S/C16H21FN8O2S/c1-10(2)25-9-19-13-14(21-16(17)22-15(13)25)20-11-4-5-24(6-11)28(26,27)12-7-23(3)8-18-12/h7-11H,4-6H2,1-3H3,(H,20,21,22)/t11-/m0/s1.
What are the key properties of 2-fluoro-N-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-9-propan-2-ylpurin-6-amine?
2-fluoro-N-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-9-propan-2-ylpurin-6-amine has a molecular weight of 408.46 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 171802453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).