2-[(6-chloropyrazolo[3,4-b]pyrazin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane;ethane

C13H23ClN4OS — CID 177223130

IUPAC2-[(6-chloropyrazolo[3,4-b]pyrazin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane;ethane
SMILESCC.CS(C)(C)CCOCn1ncc2ncc(Cl)nc21
InChIInChI=1S/C11H17ClN4OS.C2H6/c1-18(2,3)5-4-17-8-16-11-9(6-14-16)13-7-10(12)15-11;1-2/h6-7H,4-5,8H2,1-3H3;1-2H3
InChIKeyMFNNUHLEGWTIDJ-UHFFFAOYSA-N
MW318.87 g/mol
LogP3.17
Rot. Bonds5

About 2-[(6-chloropyrazolo[3,4-b]pyrazin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane;ethane

2-[(6-chloropyrazolo[3,4-b]pyrazin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane;ethane (PubChem CID 177223130) has the molecular formula C13H23ClN4OS and a molecular weight of 318.87 g/mol. Its IUPAC name is 2-[(6-chloropyrazolo[3,4-b]pyrazin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane;ethane.

Molecular Properties

Compound Name2-[(6-chloropyrazolo[3,4-b]pyrazin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane;ethane
PubChem CID177223130
Molecular FormulaC13H23ClN4OS
Molecular Weight318.87 g/mol
Exact Mass318.13
IUPAC Name2-[(6-chloropyrazolo[3,4-b]pyrazin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane;ethane
SMILESCC.CS(C)(C)CCOCn1ncc2ncc(Cl)nc21
InChIInChI=1S/C11H17ClN4OS.C2H6/c1-18(2,3)5-4-17-8-16-11-9(6-14-16)13-7-10(12)15-11;1-2/h6-7H,4-5,8H2,1-3H3;1-2H3
InChIKeyMFNNUHLEGWTIDJ-UHFFFAOYSA-N
XLogP3.17
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.87
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(6-chloropyrazolo[3,4-b]pyrazin-1-yl)acetate
CID 167253717
6-chloro-1-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]pyrazolo[3,4-b]pyrazine
CID 168752046
2-[(4-chloroimidazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane
CID 138712713
2-[(5-chloro-3-iodopyrazolo[3,4-c]pyridin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane
CID 134342497
6-chloro-1-[(5-fluoro-3-pyridinyl)methyl]pyrazolo[3,4-b]pyrazine
CID 155387003
[6-fluoro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazol-7-yl]methanamine
CID 134604809
6-chloro-1-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-b]pyrazine
CID 168751993
2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane
CID 140879638
2-[(5-chloropyrazolo[4,3-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane
CID 140850911
2-[(4-ethynylpyrazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane
CID 134251199
2-[(4-bromopyrazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane
CID 170265239
tert-butyl N-[5-(5-chloro-2-methoxy-3-pyridinyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]carbamate
CID 131982994

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloropyrazolo[3,4-b]pyrazin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane;ethane?
The IUPAC name of 2-[(6-chloropyrazolo[3,4-b]pyrazin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane;ethane (CID 177223130) is 2-[(6-chloropyrazolo[3,4-b]pyrazin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane;ethane.
What is the SMILES notation for 2-[(6-chloropyrazolo[3,4-b]pyrazin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane;ethane?
The canonical SMILES for 2-[(6-chloropyrazolo[3,4-b]pyrazin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane;ethane is CC.CS(C)(C)CCOCn1ncc2ncc(Cl)nc21.
What is the InChIKey of 2-[(6-chloropyrazolo[3,4-b]pyrazin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane;ethane?
The InChIKey is MFNNUHLEGWTIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN4OS.C2H6/c1-18(2,3)5-4-17-8-16-11-9(6-14-16)13-7-10(12)15-11;1-2/h6-7H,4-5,8H2,1-3H3;1-2H3.
What are the key properties of 2-[(6-chloropyrazolo[3,4-b]pyrazin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane;ethane?
2-[(6-chloropyrazolo[3,4-b]pyrazin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane;ethane has a molecular weight of 318.87 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloropyrazolo[3,4-b]pyrazin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane;ethane is sourced from PubChem (CID 177223130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).