8-(5-fluoro-3-pyridinyl)-2,6-dimethyl-9-[[1-(piperidin-3-ylmethyl)pyrazol-4-yl]methyl]purine;sulfane

C22H27FN8S — CID 159494193

IUPAC8-(5-fluoro-3-pyridinyl)-2,6-dimethyl-9-[[1-(piperidin-3-ylmethyl)pyrazol-4-yl]methyl]purine;sulfane
SMILESCc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3cnn(CC4CCCNC4)c3)c2n1.S
InChIInChI=1S/C22H25FN8.H2S/c1-14-20-22(28-15(2)27-14)31(21(29-20)18-6-19(23)10-25-9-18)13-17-8-26-30(12-17)11-16-4-3-5-24-7-16;/h6,8-10,12,16,24H,3-5,7,11,13H2,1-2H3;1H2
InChIKeyLYOOTKOWEXHMGO-UHFFFAOYSA-N
MW454.58 g/mol
LogP3.00
Rot. Bonds5

About 8-(5-fluoro-3-pyridinyl)-2,6-dimethyl-9-[[1-(piperidin-3-ylmethyl)pyrazol-4-yl]methyl]purine;sulfane

8-(5-fluoro-3-pyridinyl)-2,6-dimethyl-9-[[1-(piperidin-3-ylmethyl)pyrazol-4-yl]methyl]purine;sulfane (PubChem CID 159494193) has the molecular formula C22H27FN8S and a molecular weight of 454.58 g/mol. Its IUPAC name is 8-(5-fluoro-3-pyridinyl)-2,6-dimethyl-9-[[1-(piperidin-3-ylmethyl)pyrazol-4-yl]methyl]purine;sulfane.

Molecular Properties

Compound Name8-(5-fluoro-3-pyridinyl)-2,6-dimethyl-9-[[1-(piperidin-3-ylmethyl)pyrazol-4-yl]methyl]purine;sulfane
PubChem CID159494193
Molecular FormulaC22H27FN8S
Molecular Weight454.58 g/mol
Exact Mass454.21
IUPAC Name8-(5-fluoro-3-pyridinyl)-2,6-dimethyl-9-[[1-(piperidin-3-ylmethyl)pyrazol-4-yl]methyl]purine;sulfane
SMILESCc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3cnn(CC4CCCNC4)c3)c2n1.S
InChIInChI=1S/C22H25FN8.H2S/c1-14-20-22(28-15(2)27-14)31(21(29-20)18-6-19(23)10-25-9-18)13-17-8-26-30(12-17)11-16-4-3-5-24-7-16;/h6,8-10,12,16,24H,3-5,7,11,13H2,1-2H3;1H2
InChIKeyLYOOTKOWEXHMGO-UHFFFAOYSA-N
XLogP3.00
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-(5-fluoro-3-pyridinyl)-2,6-dimethyl-9-[[1-(piperidin-3-ylmethyl)pyrazol-4-yl]methyl]purine;sulfane with MolForge

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Related Compounds

9-[[2-fluoro-4-(piperidin-4-ylmethyl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine
CID 159919613
8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methyl-9-[(4-pyrrolidin-3-ylphenyl)methyl]purine
CID 138700938
9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-2-isocyanophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine
CID 158926946
3-[[4-(difluoromethyl)pyrazol-1-yl]methyl]piperidine
CID 84734904
2-ethyl-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]purine
CID 166713903
3-[[4-(2-fluoropropan-2-yl)pyrazol-1-yl]methyl]piperidine
CID 84735734
(3S)-3-[(4-iodopyrazol-1-yl)methyl]piperidine
CID 129369974
(3S)-3-[(4-methoxypyrazol-1-yl)methyl]piperidine
CID 165430584
2-(4-fluorophenyl)-6-methyl-3-(piperidin-3-ylmethyl)imidazo[4,5-b]pyridine
CID 82151112
2-(3-fluorophenyl)-6-methyl-3-(piperidin-3-ylmethyl)imidazo[4,5-b]pyridine
CID 82151111
9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine
CID 138700914
4-bromo-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazole
CID 94408772

Frequently Asked Questions

What is the IUPAC name of 8-(5-fluoro-3-pyridinyl)-2,6-dimethyl-9-[[1-(piperidin-3-ylmethyl)pyrazol-4-yl]methyl]purine;sulfane?
The IUPAC name of 8-(5-fluoro-3-pyridinyl)-2,6-dimethyl-9-[[1-(piperidin-3-ylmethyl)pyrazol-4-yl]methyl]purine;sulfane (CID 159494193) is 8-(5-fluoro-3-pyridinyl)-2,6-dimethyl-9-[[1-(piperidin-3-ylmethyl)pyrazol-4-yl]methyl]purine;sulfane.
What is the SMILES notation for 8-(5-fluoro-3-pyridinyl)-2,6-dimethyl-9-[[1-(piperidin-3-ylmethyl)pyrazol-4-yl]methyl]purine;sulfane?
The canonical SMILES for 8-(5-fluoro-3-pyridinyl)-2,6-dimethyl-9-[[1-(piperidin-3-ylmethyl)pyrazol-4-yl]methyl]purine;sulfane is Cc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3cnn(CC4CCCNC4)c3)c2n1.S.
What is the InChIKey of 8-(5-fluoro-3-pyridinyl)-2,6-dimethyl-9-[[1-(piperidin-3-ylmethyl)pyrazol-4-yl]methyl]purine;sulfane?
The InChIKey is LYOOTKOWEXHMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN8.H2S/c1-14-20-22(28-15(2)27-14)31(21(29-20)18-6-19(23)10-25-9-18)13-17-8-26-30(12-17)11-16-4-3-5-24-7-16;/h6,8-10,12,16,24H,3-5,7,11,13H2,1-2H3;1H2.
What are the key properties of 8-(5-fluoro-3-pyridinyl)-2,6-dimethyl-9-[[1-(piperidin-3-ylmethyl)pyrazol-4-yl]methyl]purine;sulfane?
8-(5-fluoro-3-pyridinyl)-2,6-dimethyl-9-[[1-(piperidin-3-ylmethyl)pyrazol-4-yl]methyl]purine;sulfane has a molecular weight of 454.58 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-fluoro-3-pyridinyl)-2,6-dimethyl-9-[[1-(piperidin-3-ylmethyl)pyrazol-4-yl]methyl]purine;sulfane is sourced from PubChem (CID 159494193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).