3-ethyl-N,N-dimethyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidine-1-sulfonamide

C21H24N6O2S — CID 122693732

IUPAC3-ethyl-N,N-dimethyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidine-1-sulfonamide
SMILESCCC1(n2cc(-c3ncnc4[nH]ccc34)c3ccccc32)CN(S(=O)(=O)N(C)C)C1
InChIInChI=1S/C21H24N6O2S/c1-4-21(12-26(13-21)30(28,29)25(2)3)27-11-17(15-7-5-6-8-18(15)27)19-16-9-10-22-20(16)24-14-23-19/h5-11,14H,4,12-13H2,1-3H3,(H,22,23,24)
InChIKeyGVNISAFIYVMIRJ-UHFFFAOYSA-N
MW424.53 g/mol
LogP2.81
Rot. Bonds5

About 3-ethyl-N,N-dimethyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidine-1-sulfonamide

3-ethyl-N,N-dimethyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidine-1-sulfonamide (PubChem CID 122693732) has the molecular formula C21H24N6O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is 3-ethyl-N,N-dimethyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidine-1-sulfonamide.

Molecular Properties

Compound Name3-ethyl-N,N-dimethyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidine-1-sulfonamide
PubChem CID122693732
Molecular FormulaC21H24N6O2S
Molecular Weight424.53 g/mol
Exact Mass424.17
IUPAC Name3-ethyl-N,N-dimethyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidine-1-sulfonamide
SMILESCCC1(n2cc(-c3ncnc4[nH]ccc34)c3ccccc32)CN(S(=O)(=O)N(C)C)C1
InChIInChI=1S/C21H24N6O2S/c1-4-21(12-26(13-21)30(28,29)25(2)3)27-11-17(15-7-5-6-8-18(15)27)19-16-9-10-22-20(16)24-14-23-19/h5-11,14H,4,12-13H2,1-3H3,(H,22,23,24)
InChIKeyGVNISAFIYVMIRJ-UHFFFAOYSA-N
XLogP2.81
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[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-ethylsulfonyl-3-[3-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile
CID 129237372
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-cyclopropylsulfonyl-3-[5-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]azetidin-3-yl]acetonitrile
CID 178181139
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
4-[1-(3-ethylazetidin-3-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 130252560
N-[(7R)-5-ethylsulfonyl-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118911587
N-tert-butyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide
CID 71019653

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N,N-dimethyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidine-1-sulfonamide?
The IUPAC name of 3-ethyl-N,N-dimethyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidine-1-sulfonamide (CID 122693732) is 3-ethyl-N,N-dimethyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidine-1-sulfonamide.
What is the SMILES notation for 3-ethyl-N,N-dimethyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidine-1-sulfonamide?
The canonical SMILES for 3-ethyl-N,N-dimethyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidine-1-sulfonamide is CCC1(n2cc(-c3ncnc4[nH]ccc34)c3ccccc32)CN(S(=O)(=O)N(C)C)C1.
What is the InChIKey of 3-ethyl-N,N-dimethyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidine-1-sulfonamide?
The InChIKey is GVNISAFIYVMIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2S/c1-4-21(12-26(13-21)30(28,29)25(2)3)27-11-17(15-7-5-6-8-18(15)27)19-16-9-10-22-20(16)24-14-23-19/h5-11,14H,4,12-13H2,1-3H3,(H,22,23,24).
What are the key properties of 3-ethyl-N,N-dimethyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidine-1-sulfonamide?
3-ethyl-N,N-dimethyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidine-1-sulfonamide has a molecular weight of 424.53 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N,N-dimethyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidine-1-sulfonamide is sourced from PubChem (CID 122693732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).