8-fluoro-N-[(3S)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine

C13H20FN5 — CID 58008910

IUPAC8-fluoro-N-[(3S)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine
SMILESCC(C)[C@H](Nc1ncnc2nc(F)[nH]c12)C(C)(C)C
InChIInChI=1S/C13H20FN5/c1-7(2)9(13(3,4)5)18-10-8-11(16-6-15-10)19-12(14)17-8/h6-7,9H,1-5H3,(H2,15,16,17,18,19)/t9-/m0/s1
InChIKeyJFSPPONTLFIDQE-VIFPVBQESA-N
MW265.34 g/mol
LogP2.97
Rot. Bonds3

About 8-fluoro-N-[(3S)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine

8-fluoro-N-[(3S)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine (PubChem CID 58008910) has the molecular formula C13H20FN5 and a molecular weight of 265.34 g/mol. Its IUPAC name is 8-fluoro-N-[(3S)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine.

Molecular Properties

Compound Name8-fluoro-N-[(3S)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine
PubChem CID58008910
Molecular FormulaC13H20FN5
Molecular Weight265.34 g/mol
Exact Mass265.17
IUPAC Name8-fluoro-N-[(3S)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine
SMILESCC(C)[C@H](Nc1ncnc2nc(F)[nH]c12)C(C)(C)C
InChIInChI=1S/C13H20FN5/c1-7(2)9(13(3,4)5)18-10-8-11(16-6-15-10)19-12(14)17-8/h6-7,9H,1-5H3,(H2,15,16,17,18,19)/t9-/m0/s1
InChIKeyJFSPPONTLFIDQE-VIFPVBQESA-N
XLogP2.97
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-N-[(3S)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine?
The IUPAC name of 8-fluoro-N-[(3S)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine (CID 58008910) is 8-fluoro-N-[(3S)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine.
What is the SMILES notation for 8-fluoro-N-[(3S)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine?
The canonical SMILES for 8-fluoro-N-[(3S)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine is CC(C)[C@H](Nc1ncnc2nc(F)[nH]c12)C(C)(C)C.
What is the InChIKey of 8-fluoro-N-[(3S)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine?
The InChIKey is JFSPPONTLFIDQE-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20FN5/c1-7(2)9(13(3,4)5)18-10-8-11(16-6-15-10)19-12(14)17-8/h6-7,9H,1-5H3,(H2,15,16,17,18,19)/t9-/m0/s1.
What are the key properties of 8-fluoro-N-[(3S)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine?
8-fluoro-N-[(3S)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine has a molecular weight of 265.34 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-N-[(3S)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine is sourced from PubChem (CID 58008910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).