3-(2-cyanoethyl)-3-methyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]cyclobutane-1-sulfonamide

C19H26N6O2S — CID 137383955

IUPAC3-(2-cyanoethyl)-3-methyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]cyclobutane-1-sulfonamide
SMILESCN(c1ncnc2[nH]ccc12)C1CC(NS(=O)(=O)C2CC(C)(CCC#N)C2)C1
InChIInChI=1S/C19H26N6O2S/c1-19(5-3-6-20)10-15(11-19)28(26,27)24-13-8-14(9-13)25(2)18-16-4-7-21-17(16)22-12-23-18/h4,7,12-15,24H,3,5,8-11H2,1-2H3,(H,21,22,23)
InChIKeyQTMIJBBILHGZFO-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.32
Rot. Bonds7

About 3-(2-cyanoethyl)-3-methyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]cyclobutane-1-sulfonamide

3-(2-cyanoethyl)-3-methyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]cyclobutane-1-sulfonamide (PubChem CID 137383955) has the molecular formula C19H26N6O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is 3-(2-cyanoethyl)-3-methyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]cyclobutane-1-sulfonamide.

Molecular Properties

Compound Name3-(2-cyanoethyl)-3-methyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]cyclobutane-1-sulfonamide
PubChem CID137383955
Molecular FormulaC19H26N6O2S
Molecular Weight402.52 g/mol
Exact Mass402.18
IUPAC Name3-(2-cyanoethyl)-3-methyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]cyclobutane-1-sulfonamide
SMILESCN(c1ncnc2[nH]ccc12)C1CC(NS(=O)(=O)C2CC(C)(CCC#N)C2)C1
InChIInChI=1S/C19H26N6O2S/c1-19(5-3-6-20)10-15(11-19)28(26,27)24-13-8-14(9-13)25(2)18-16-4-7-21-17(16)22-12-23-18/h4,7,12-15,24H,3,5,8-11H2,1-2H3,(H,21,22,23)
InChIKeyQTMIJBBILHGZFO-UHFFFAOYSA-N
XLogP2.32
TPSA114.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyclopropyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]azetidine-3-sulfonamide
CID 78324434
N-cyclopentyl-4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexane-1-sulfonamide
CID 146602624
(3R)-3-cyano-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]pyrrolidine-1-sulfonamide
CID 78324438
(1S,5S)-1-cyano-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-3-azabicyclo[3.2.0]hept-6-ene-3-sulfonamide
CID 130451619
N-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methyl]cyclopropanesulfonamide
CID 118868734
2-[(6S)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]acetonitrile
CID 135191130
3-[3a-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-oxopropanenitrile
CID 123365910
3-(2-hydroxyethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]benzenesulfonamide
CID 90356997
N-cyclobutyl-N-methyl-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide
CID 118868782
3-(1-hydroxyethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]benzenesulfonamide
CID 86731114
1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine;phosphoric acid
CID 166437336
N-methyl-N-(2-pyrrolidin-1-ylsulfonylspiro[3.3]heptan-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 146524857

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanoethyl)-3-methyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]cyclobutane-1-sulfonamide?
The IUPAC name of 3-(2-cyanoethyl)-3-methyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]cyclobutane-1-sulfonamide (CID 137383955) is 3-(2-cyanoethyl)-3-methyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]cyclobutane-1-sulfonamide.
What is the SMILES notation for 3-(2-cyanoethyl)-3-methyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]cyclobutane-1-sulfonamide?
The canonical SMILES for 3-(2-cyanoethyl)-3-methyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]cyclobutane-1-sulfonamide is CN(c1ncnc2[nH]ccc12)C1CC(NS(=O)(=O)C2CC(C)(CCC#N)C2)C1.
What is the InChIKey of 3-(2-cyanoethyl)-3-methyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]cyclobutane-1-sulfonamide?
The InChIKey is QTMIJBBILHGZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O2S/c1-19(5-3-6-20)10-15(11-19)28(26,27)24-13-8-14(9-13)25(2)18-16-4-7-21-17(16)22-12-23-18/h4,7,12-15,24H,3,5,8-11H2,1-2H3,(H,21,22,23).
What are the key properties of 3-(2-cyanoethyl)-3-methyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]cyclobutane-1-sulfonamide?
3-(2-cyanoethyl)-3-methyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]cyclobutane-1-sulfonamide has a molecular weight of 402.52 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanoethyl)-3-methyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]cyclobutane-1-sulfonamide is sourced from PubChem (CID 137383955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).