N-[2-(3,4-difluorophenoxy)ethyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine

C14H12F2N4OS2 — CID 133291768

IUPACN-[2-(3,4-difluorophenoxy)ethyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine
SMILESCSc1nc2ncnc(NCCOc3ccc(F)c(F)c3)c2s1
InChIInChI=1S/C14H12F2N4OS2/c1-22-14-20-13-11(23-14)12(18-7-19-13)17-4-5-21-8-2-3-9(15)10(16)6-8/h2-3,6-7H,4-5H2,1H3,(H,17,18,19)
InChIKeyPIFZUFIYACWCEM-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.58
Rot. Bonds6

About N-[2-(3,4-difluorophenoxy)ethyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine

N-[2-(3,4-difluorophenoxy)ethyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine (PubChem CID 133291768) has the molecular formula C14H12F2N4OS2 and a molecular weight of 354.41 g/mol. Its IUPAC name is N-[2-(3,4-difluorophenoxy)ethyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[2-(3,4-difluorophenoxy)ethyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine
PubChem CID133291768
Molecular FormulaC14H12F2N4OS2
Molecular Weight354.41 g/mol
Exact Mass354.04
IUPAC NameN-[2-(3,4-difluorophenoxy)ethyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine
SMILESCSc1nc2ncnc(NCCOc3ccc(F)c(F)c3)c2s1
InChIInChI=1S/C14H12F2N4OS2/c1-22-14-20-13-11(23-14)12(18-7-19-13)17-4-5-21-8-2-3-9(15)10(16)6-8/h2-3,6-7H,4-5H2,1H3,(H,17,18,19)
InChIKeyPIFZUFIYACWCEM-UHFFFAOYSA-N
XLogP3.58
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfanyl-N-(2-methylsulfanylethyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-amine
CID 133391775
methyl 3-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]propanoate
CID 133425064
2,2-dimethyl-N-[2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]propanamide
CID 133326859
N-[2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]cyclopropanecarboxamide
CID 133305779
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine
CID 166238015
N-[2-(3,4-difluorophenoxy)ethyl]-2,3,5,6-tetrafluoropyridin-4-amine
CID 133372468
2-methylsulfanyl-7-(4-methylsulfanylphenoxy)-[1,3]thiazolo[4,5-d]pyrimidine
CID 133425267
N-[[3-(1H-imidazol-2-yl)phenyl]methyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine
CID 75443178
N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine
CID 133424953
(2S)-2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]propanoic acid
CID 122049448
3-chloro-N-[2-(3,4-difluorophenoxy)ethyl]aniline
CID 62597196
3,4-difluoro-N-[2-(4-methylphenoxy)ethyl]aniline
CID 82096625

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-difluorophenoxy)ethyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of N-[2-(3,4-difluorophenoxy)ethyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine (CID 133291768) is N-[2-(3,4-difluorophenoxy)ethyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for N-[2-(3,4-difluorophenoxy)ethyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for N-[2-(3,4-difluorophenoxy)ethyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine is CSc1nc2ncnc(NCCOc3ccc(F)c(F)c3)c2s1.
What is the InChIKey of N-[2-(3,4-difluorophenoxy)ethyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is PIFZUFIYACWCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N4OS2/c1-22-14-20-13-11(23-14)12(18-7-19-13)17-4-5-21-8-2-3-9(15)10(16)6-8/h2-3,6-7H,4-5H2,1H3,(H,17,18,19).
What are the key properties of N-[2-(3,4-difluorophenoxy)ethyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine?
N-[2-(3,4-difluorophenoxy)ethyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 354.41 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-difluorophenoxy)ethyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 133291768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).