2-[[6-(2,4-difluorophenoxy)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane

C18H22F2N4O2S — CID 143415028

IUPAC2-[[6-(2,4-difluorophenoxy)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane
SMILESCc1nn(COCCS(C)(C)C)c2nc(Oc3ccc(F)cc3F)ncc12
InChIInChI=1S/C18H22F2N4O2S/c1-12-14-10-21-18(26-16-6-5-13(19)9-15(16)20)22-17(14)24(23-12)11-25-7-8-27(2,3)4/h5-6,9-10H,7-8,11H2,1-4H3
InChIKeyINHCXPAQFVLFMZ-UHFFFAOYSA-N
MW396.46 g/mol
LogP3.87
Rot. Bonds7

About 2-[[6-(2,4-difluorophenoxy)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane

2-[[6-(2,4-difluorophenoxy)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane (PubChem CID 143415028) has the molecular formula C18H22F2N4O2S and a molecular weight of 396.46 g/mol. Its IUPAC name is 2-[[6-(2,4-difluorophenoxy)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane.

Molecular Properties

Compound Name2-[[6-(2,4-difluorophenoxy)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane
PubChem CID143415028
Molecular FormulaC18H22F2N4O2S
Molecular Weight396.46 g/mol
Exact Mass396.14
IUPAC Name2-[[6-(2,4-difluorophenoxy)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane
SMILESCc1nn(COCCS(C)(C)C)c2nc(Oc3ccc(F)cc3F)ncc12
InChIInChI=1S/C18H22F2N4O2S/c1-12-14-10-21-18(26-16-6-5-13(19)9-15(16)20)22-17(14)24(23-12)11-25-7-8-27(2,3)4/h5-6,9-10H,7-8,11H2,1-4H3
InChIKeyINHCXPAQFVLFMZ-UHFFFAOYSA-N
XLogP3.87
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(2,4-difluorophenoxy)-N-(2-methylsulfonylethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine
CID 54580691
(2S)-1-[[6-(2,4-difluorophenoxy)-1-(3-dimethylsilylpropoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol
CID 137329687
3-(4-bromophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidine
CID 59834373
[2-(2,5-difluorophenoxy)-4-methylpyrimidin-5-yl]methanamine
CID 83188778
[2-(4-fluoro-2-methylphenoxy)-4-methylpyrimidin-5-yl]methanamine
CID 83196772
1-[2,4-bis(2,4-difluorophenoxy)pyrimidin-5-yl]-3-methylbutan-2-one
CID 91268877
2-[7-fluoro-4-oxo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetic acid
CID 166786648
2-(2,4-difluorophenoxy)pyrimidin-4-amine
CID 116797635
N-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]cyclopropanecarboxamide
CID 91157139
N-[1-[(2,4-difluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 35525484
3-(2,4-difluorophenoxy)pyrazin-2-amine
CID 102987748
N-[1-[(2,4-difluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 35525590

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2,4-difluorophenoxy)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane?
The IUPAC name of 2-[[6-(2,4-difluorophenoxy)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane (CID 143415028) is 2-[[6-(2,4-difluorophenoxy)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane.
What is the SMILES notation for 2-[[6-(2,4-difluorophenoxy)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane?
The canonical SMILES for 2-[[6-(2,4-difluorophenoxy)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane is Cc1nn(COCCS(C)(C)C)c2nc(Oc3ccc(F)cc3F)ncc12.
What is the InChIKey of 2-[[6-(2,4-difluorophenoxy)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane?
The InChIKey is INHCXPAQFVLFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O2S/c1-12-14-10-21-18(26-16-6-5-13(19)9-15(16)20)22-17(14)24(23-12)11-25-7-8-27(2,3)4/h5-6,9-10H,7-8,11H2,1-4H3.
What are the key properties of 2-[[6-(2,4-difluorophenoxy)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane?
2-[[6-(2,4-difluorophenoxy)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane has a molecular weight of 396.46 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2,4-difluorophenoxy)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane is sourced from PubChem (CID 143415028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).