6-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-7H-purine

C10H4F3N5S — CID 114072791

IUPAC6-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-7H-purine
SMILESFc1cc(F)c(Sc2ncnc3nc[nH]c23)nc1F
InChIInChI=1S/C10H4F3N5S/c11-4-1-5(12)9(18-7(4)13)19-10-6-8(15-2-14-6)16-3-17-10/h1-3H,(H,14,15,16,17)
InChIKeyLXRRIZBKBCIKJO-UHFFFAOYSA-N
MW283.24 g/mol
LogP2.32
Rot. Bonds2

About 6-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-7H-purine

6-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-7H-purine (PubChem CID 114072791) has the molecular formula C10H4F3N5S and a molecular weight of 283.24 g/mol. Its IUPAC name is 6-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-7H-purine.

Molecular Properties

Compound Name6-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-7H-purine
PubChem CID114072791
Molecular FormulaC10H4F3N5S
Molecular Weight283.24 g/mol
Exact Mass283.01
IUPAC Name6-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-7H-purine
SMILESFc1cc(F)c(Sc2ncnc3nc[nH]c23)nc1F
InChIInChI=1S/C10H4F3N5S/c11-4-1-5(12)9(18-7(4)13)19-10-6-8(15-2-14-6)16-3-17-10/h1-3H,(H,14,15,16,17)
InChIKeyLXRRIZBKBCIKJO-UHFFFAOYSA-N
XLogP2.32
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-7H-purine?
The IUPAC name of 6-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-7H-purine (CID 114072791) is 6-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-7H-purine.
What is the SMILES notation for 6-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-7H-purine?
The canonical SMILES for 6-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-7H-purine is Fc1cc(F)c(Sc2ncnc3nc[nH]c23)nc1F.
What is the InChIKey of 6-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-7H-purine?
The InChIKey is LXRRIZBKBCIKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F3N5S/c11-4-1-5(12)9(18-7(4)13)19-10-6-8(15-2-14-6)16-3-17-10/h1-3H,(H,14,15,16,17).
What are the key properties of 6-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-7H-purine?
6-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-7H-purine has a molecular weight of 283.24 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-7H-purine is sourced from PubChem (CID 114072791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).