2-ethylsulfanyl-1-[[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclobutan-1-ol

C21H25N5OS2 — CID 133358000

IUPAC2-ethylsulfanyl-1-[[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclobutan-1-ol
SMILESCCSC1CCC1(O)CNc1nc(-c2cnccn2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C21H25N5OS2/c1-2-28-16-7-8-21(16,27)12-24-19-17-13-5-3-4-6-15(13)29-20(17)26-18(25-19)14-11-22-9-10-23-14/h9-11,16,27H,2-8,12H2,1H3,(H,24,25,26)
InChIKeyWENOLZNFLOJXLP-UHFFFAOYSA-N
MW427.60 g/mol
LogP4.09
Rot. Bonds6

About 2-ethylsulfanyl-1-[[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclobutan-1-ol

2-ethylsulfanyl-1-[[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclobutan-1-ol (PubChem CID 133358000) has the molecular formula C21H25N5OS2 and a molecular weight of 427.60 g/mol. Its IUPAC name is 2-ethylsulfanyl-1-[[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclobutan-1-ol.

Molecular Properties

Compound Name2-ethylsulfanyl-1-[[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclobutan-1-ol
PubChem CID133358000
Molecular FormulaC21H25N5OS2
Molecular Weight427.60 g/mol
Exact Mass427.15
IUPAC Name2-ethylsulfanyl-1-[[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclobutan-1-ol
SMILESCCSC1CCC1(O)CNc1nc(-c2cnccn2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C21H25N5OS2/c1-2-28-16-7-8-21(16,27)12-24-19-17-13-5-3-4-6-15(13)29-20(17)26-18(25-19)14-11-22-9-10-23-14/h9-11,16,27H,2-8,12H2,1H3,(H,24,25,26)
InChIKeyWENOLZNFLOJXLP-UHFFFAOYSA-N
XLogP4.09
TPSA83.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.60
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-ethylsulfanyl-1-[[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclobutan-1-ol with MolForge

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Related Compounds

N-ethyl-10-pyrazin-2-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 62189359
N'-tert-butyl-N-(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine
CID 133289620
N-benzyl-2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18687033
N-(4-methylsulfanylbutyl)-2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133311451
N-[4-[2-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]acetamide
CID 133287899
N-[2-(4-methylpiperazin-1-yl)propyl]-2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133289524
N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133312729
(2S)-3-methyl-2-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]butanoic acid
CID 122049621
N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133313027
N-(4-methylsulfonylbutan-2-yl)-2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133386725
N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133330009
2-pyrazin-2-yl-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133293701

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-1-[[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclobutan-1-ol?
The IUPAC name of 2-ethylsulfanyl-1-[[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclobutan-1-ol (CID 133358000) is 2-ethylsulfanyl-1-[[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclobutan-1-ol.
What is the SMILES notation for 2-ethylsulfanyl-1-[[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclobutan-1-ol?
The canonical SMILES for 2-ethylsulfanyl-1-[[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclobutan-1-ol is CCSC1CCC1(O)CNc1nc(-c2cnccn2)nc2sc3c(c12)CCCC3.
What is the InChIKey of 2-ethylsulfanyl-1-[[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclobutan-1-ol?
The InChIKey is WENOLZNFLOJXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS2/c1-2-28-16-7-8-21(16,27)12-24-19-17-13-5-3-4-6-15(13)29-20(17)26-18(25-19)14-11-22-9-10-23-14/h9-11,16,27H,2-8,12H2,1H3,(H,24,25,26).
What are the key properties of 2-ethylsulfanyl-1-[[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclobutan-1-ol?
2-ethylsulfanyl-1-[[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclobutan-1-ol has a molecular weight of 427.60 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-1-[[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclobutan-1-ol is sourced from PubChem (CID 133358000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).