1-ethylsulfanyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrimidin-4-yl]amino]azetidine-3-carbonitrile

C16H16N8S — CID 134225061

IUPAC1-ethylsulfanyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrimidin-4-yl]amino]azetidine-3-carbonitrile
SMILESCCSN1CC(C#N)(Nc2ccnc(-c3ncnc4[nH]ccc34)n2)C1
InChIInChI=1S/C16H16N8S/c1-2-25-24-8-16(7-17,9-24)23-12-4-6-19-15(22-12)13-11-3-5-18-14(11)21-10-20-13/h3-6,10H,2,8-9H2,1H3,(H,18,20,21)(H,19,22,23)
InChIKeyOEQFLMCNWCRJDB-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.07
Rot. Bonds5

About 1-ethylsulfanyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrimidin-4-yl]amino]azetidine-3-carbonitrile

1-ethylsulfanyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrimidin-4-yl]amino]azetidine-3-carbonitrile (PubChem CID 134225061) has the molecular formula C16H16N8S and a molecular weight of 352.43 g/mol. Its IUPAC name is 1-ethylsulfanyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrimidin-4-yl]amino]azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-ethylsulfanyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrimidin-4-yl]amino]azetidine-3-carbonitrile
PubChem CID134225061
Molecular FormulaC16H16N8S
Molecular Weight352.43 g/mol
Exact Mass352.12
IUPAC Name1-ethylsulfanyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrimidin-4-yl]amino]azetidine-3-carbonitrile
SMILESCCSN1CC(C#N)(Nc2ccnc(-c3ncnc4[nH]ccc34)n2)C1
InChIInChI=1S/C16H16N8S/c1-2-25-24-8-16(7-17,9-24)23-12-4-6-19-15(22-12)13-11-3-5-18-14(11)21-10-20-13/h3-6,10H,2,8-9H2,1H3,(H,18,20,21)(H,19,22,23)
InChIKeyOEQFLMCNWCRJDB-UHFFFAOYSA-N
XLogP2.07
TPSA106.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-ethylsulfanylazetidin-3-yl]acetonitrile
CID 145324867
N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-piperidin-1-ylbut-3-enenitrile
CID 143542350
2-[1-ethylsulfonyl-3-[3-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile
CID 129237372
1-(5-chloro-2-ethylphenyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carbonitrile
CID 142767697
2-[2,2-dideuterio-1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 73296779
2-[1-ethylsulfinyl-3-[3-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile
CID 129237050
2-(aminomethyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzonitrile;ethane;methane
CID 144863047
4-(4-ethyl-5-methylcyclohexa-1,3-dien-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 123284474
4-(1-hex-5-yn-3-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 57477904
4-[1-(3-ethylazetidin-3-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 130252560
1-(fluoromethyl)-3-prop-2-ynyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutane-1-carbonitrile
CID 88578110
dihydroxy(oxo)phosphanium;2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 67017228

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrimidin-4-yl]amino]azetidine-3-carbonitrile?
The IUPAC name of 1-ethylsulfanyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrimidin-4-yl]amino]azetidine-3-carbonitrile (CID 134225061) is 1-ethylsulfanyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrimidin-4-yl]amino]azetidine-3-carbonitrile.
What is the SMILES notation for 1-ethylsulfanyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrimidin-4-yl]amino]azetidine-3-carbonitrile?
The canonical SMILES for 1-ethylsulfanyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrimidin-4-yl]amino]azetidine-3-carbonitrile is CCSN1CC(C#N)(Nc2ccnc(-c3ncnc4[nH]ccc34)n2)C1.
What is the InChIKey of 1-ethylsulfanyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrimidin-4-yl]amino]azetidine-3-carbonitrile?
The InChIKey is OEQFLMCNWCRJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N8S/c1-2-25-24-8-16(7-17,9-24)23-12-4-6-19-15(22-12)13-11-3-5-18-14(11)21-10-20-13/h3-6,10H,2,8-9H2,1H3,(H,18,20,21)(H,19,22,23).
What are the key properties of 1-ethylsulfanyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrimidin-4-yl]amino]azetidine-3-carbonitrile?
1-ethylsulfanyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrimidin-4-yl]amino]azetidine-3-carbonitrile has a molecular weight of 352.43 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrimidin-4-yl]amino]azetidine-3-carbonitrile is sourced from PubChem (CID 134225061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).