2-[3-[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-ethylsulfanylazetidin-3-yl]acetonitrile

C17H17ClN6S — CID 145324867

IUPAC2-[3-[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-ethylsulfanylazetidin-3-yl]acetonitrile
SMILESCCSN1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cc2Cl)C1
InChIInChI=1S/C17H17ClN6S/c1-2-25-23-9-17(10-23,4-5-19)24-8-12(7-14(24)18)15-13-3-6-20-16(13)22-11-21-15/h3,6-8,11H,2,4,9-10H2,1H3,(H,20,21,22)
InChIKeyADMSRZNSFMXMAQ-UHFFFAOYSA-N
MW372.89 g/mol
LogP3.67
Rot. Bonds5

About 2-[3-[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-ethylsulfanylazetidin-3-yl]acetonitrile

2-[3-[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-ethylsulfanylazetidin-3-yl]acetonitrile (PubChem CID 145324867) has the molecular formula C17H17ClN6S and a molecular weight of 372.89 g/mol. Its IUPAC name is 2-[3-[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-ethylsulfanylazetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-ethylsulfanylazetidin-3-yl]acetonitrile
PubChem CID145324867
Molecular FormulaC17H17ClN6S
Molecular Weight372.89 g/mol
Exact Mass372.09
IUPAC Name2-[3-[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-ethylsulfanylazetidin-3-yl]acetonitrile
SMILESCCSN1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cc2Cl)C1
InChIInChI=1S/C17H17ClN6S/c1-2-25-23-9-17(10-23,4-5-19)24-8-12(7-14(24)18)15-13-3-6-20-16(13)22-11-21-15/h3,6-8,11H,2,4,9-10H2,1H3,(H,20,21,22)
InChIKeyADMSRZNSFMXMAQ-UHFFFAOYSA-N
XLogP3.67
TPSA73.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.89
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
1-ethylsulfanyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrimidin-4-yl]amino]azetidine-3-carbonitrile
CID 134225061
2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile
CID 57478053
2-[6-ethylsulfonyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-6-azaspiro[3.4]octan-2-yl]acetonitrile
CID 154631839
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
2-[3-[6-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]-1-methylazetidin-3-yl]acetonitrile;methanol
CID 144891199
2-[1-methylsulfonyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile
CID 122693693
1-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]ethanesulfinic acid
CID 155210813
2-[1-(4-methylcyclohexyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 145187220
2-[3-(4-methylpiperidin-1-yl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
CID 123217539
2-[1-ethylsulfonyl-3-[3-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile
CID 129237372
N-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-2-methylphenyl]piperidine-1-carboxamide
CID 166595647

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-ethylsulfanylazetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-ethylsulfanylazetidin-3-yl]acetonitrile (CID 145324867) is 2-[3-[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-ethylsulfanylazetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-ethylsulfanylazetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-ethylsulfanylazetidin-3-yl]acetonitrile is CCSN1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cc2Cl)C1.
What is the InChIKey of 2-[3-[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-ethylsulfanylazetidin-3-yl]acetonitrile?
The InChIKey is ADMSRZNSFMXMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6S/c1-2-25-23-9-17(10-23,4-5-19)24-8-12(7-14(24)18)15-13-3-6-20-16(13)22-11-21-15/h3,6-8,11H,2,4,9-10H2,1H3,(H,20,21,22).
What are the key properties of 2-[3-[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-ethylsulfanylazetidin-3-yl]acetonitrile?
2-[3-[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-ethylsulfanylazetidin-3-yl]acetonitrile has a molecular weight of 372.89 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-ethylsulfanylazetidin-3-yl]acetonitrile is sourced from PubChem (CID 145324867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).