2-[1-cyclopropylsulfonyl-3-[5-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]azetidin-3-yl]acetonitrile

C17H17N7O3S — CID 178181139

IUPAC2-[1-cyclopropylsulfonyl-3-[5-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)c(=O)[nH]2)CN(S(=O)(=O)C2CC2)C1
InChIInChI=1S/C17H17N7O3S/c18-5-4-17(8-23(9-17)28(26,27)11-1-2-11)24-7-13(16(25)22-24)14-12-3-6-19-15(12)21-10-20-14/h3,6-7,10-11H,1-2,4,8-9H2,(H,22,25)(H,19,20,21)
InChIKeyFXIIFPWFLCNSLP-UHFFFAOYSA-N
MW399.44 g/mol
LogP0.53
Rot. Bonds5

About 2-[1-cyclopropylsulfonyl-3-[5-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]azetidin-3-yl]acetonitrile

2-[1-cyclopropylsulfonyl-3-[5-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]azetidin-3-yl]acetonitrile (PubChem CID 178181139) has the molecular formula C17H17N7O3S and a molecular weight of 399.44 g/mol. Its IUPAC name is 2-[1-cyclopropylsulfonyl-3-[5-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-cyclopropylsulfonyl-3-[5-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]azetidin-3-yl]acetonitrile
PubChem CID178181139
Molecular FormulaC17H17N7O3S
Molecular Weight399.44 g/mol
Exact Mass399.11
IUPAC Name2-[1-cyclopropylsulfonyl-3-[5-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)c(=O)[nH]2)CN(S(=O)(=O)C2CC2)C1
InChIInChI=1S/C17H17N7O3S/c18-5-4-17(8-23(9-17)28(26,27)11-1-2-11)24-7-13(16(25)22-24)14-12-3-6-19-15(12)21-10-20-14/h3,6-7,10-11H,1-2,4,8-9H2,(H,22,25)(H,19,20,21)
InChIKeyFXIIFPWFLCNSLP-UHFFFAOYSA-N
XLogP0.53
TPSA140.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-cyclopropylsulfonyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile
CID 122693692
2-[1-cyclopropylsulfonyl-3-[6-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile
CID 122693699
2-[1-methylsulfonyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile
CID 122693693
2-[1-ethylsulfonyl-3-[3-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile
CID 129237372
2-[1-cyclopropylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 129236908
2-[1-(S-cyclopropyl-N-ethylsulfonimidoyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 152844277
2-[3-[3-methoxy-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile
CID 178181145
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-(1-methylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 67391744
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-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylacetic acid
CID 129132375
3-(cyanomethyl)-N,N-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutane-1-sulfonamide
CID 159390267

Frequently Asked Questions

What is the IUPAC name of 2-[1-cyclopropylsulfonyl-3-[5-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-cyclopropylsulfonyl-3-[5-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]azetidin-3-yl]acetonitrile (CID 178181139) is 2-[1-cyclopropylsulfonyl-3-[5-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-cyclopropylsulfonyl-3-[5-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-cyclopropylsulfonyl-3-[5-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]azetidin-3-yl]acetonitrile is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)c(=O)[nH]2)CN(S(=O)(=O)C2CC2)C1.
What is the InChIKey of 2-[1-cyclopropylsulfonyl-3-[5-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]azetidin-3-yl]acetonitrile?
The InChIKey is FXIIFPWFLCNSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O3S/c18-5-4-17(8-23(9-17)28(26,27)11-1-2-11)24-7-13(16(25)22-24)14-12-3-6-19-15(12)21-10-20-14/h3,6-7,10-11H,1-2,4,8-9H2,(H,22,25)(H,19,20,21).
What are the key properties of 2-[1-cyclopropylsulfonyl-3-[5-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]azetidin-3-yl]acetonitrile?
2-[1-cyclopropylsulfonyl-3-[5-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]azetidin-3-yl]acetonitrile has a molecular weight of 399.44 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-cyclopropylsulfonyl-3-[5-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 178181139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).