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

C22H20N6O2S — CID 122693692

IUPAC2-[1-cyclopropylsulfonyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)c3ccccc32)CN(S(=O)(=O)C2CC2)C1
InChIInChI=1S/C22H20N6O2S/c23-9-8-22(12-27(13-22)31(29,30)15-5-6-15)28-11-18(16-3-1-2-4-19(16)28)20-17-7-10-24-21(17)26-14-25-20/h1-4,7,10-11,14-15H,5-6,8,12-13H2,(H,24,25,26)
InChIKeyNRLJPQFXDKBMRN-UHFFFAOYSA-N
MW432.51 g/mol
LogP3.00
Rot. Bonds5

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

2-[1-cyclopropylsulfonyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 122693692) has the molecular formula C22H20N6O2S and a molecular weight of 432.51 g/mol. Its IUPAC name is 2-[1-cyclopropylsulfonyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-cyclopropylsulfonyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID122693692
Molecular FormulaC22H20N6O2S
Molecular Weight432.51 g/mol
Exact Mass432.14
IUPAC Name2-[1-cyclopropylsulfonyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)c3ccccc32)CN(S(=O)(=O)C2CC2)C1
InChIInChI=1S/C22H20N6O2S/c23-9-8-22(12-27(13-22)31(29,30)15-5-6-15)28-11-18(16-3-1-2-4-19(16)28)20-17-7-10-24-21(17)26-14-25-20/h1-4,7,10-11,14-15H,5-6,8,12-13H2,(H,24,25,26)
InChIKeyNRLJPQFXDKBMRN-UHFFFAOYSA-N
XLogP3.00
TPSA107.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-methylsulfonyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile
CID 122693693
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-cyclopropylsulfonyl-3-[5-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]azetidin-3-yl]acetonitrile
CID 178181139
3-ethyl-N,N-dimethyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidine-1-sulfonamide
CID 122693732
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-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-[1-ethyl-3-[6-propan-2-yloxy-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile;methanol
CID 144891197
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-cyclopropylsulfonyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-cyclopropylsulfonyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile (CID 122693692) is 2-[1-cyclopropylsulfonyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-cyclopropylsulfonyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-cyclopropylsulfonyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)c3ccccc32)CN(S(=O)(=O)C2CC2)C1.
What is the InChIKey of 2-[1-cyclopropylsulfonyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is NRLJPQFXDKBMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2S/c23-9-8-22(12-27(13-22)31(29,30)15-5-6-15)28-11-18(16-3-1-2-4-19(16)28)20-17-7-10-24-21(17)26-14-25-20/h1-4,7,10-11,14-15H,5-6,8,12-13H2,(H,24,25,26).
What are the key properties of 2-[1-cyclopropylsulfonyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-cyclopropylsulfonyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 432.51 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-cyclopropylsulfonyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 122693692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).