3-(2-hydroxyethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]benzenesulfonamide

C19H23N5O3S — CID 90356997

IUPAC3-(2-hydroxyethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]benzenesulfonamide
SMILESCN(c1ncnc2[nH]ccc12)C1CC(NS(=O)(=O)c2cccc(CCO)c2)C1
InChIInChI=1S/C19H23N5O3S/c1-24(19-17-5-7-20-18(17)21-12-22-19)15-10-14(11-15)23-28(26,27)16-4-2-3-13(9-16)6-8-25/h2-5,7,9,12,14-15,23,25H,6,8,10-11H2,1H3,(H,20,21,22)
InChIKeyCGUBIGMBUAXHOJ-UHFFFAOYSA-N
MW401.49 g/mol
LogP1.44
Rot. Bonds7

About 3-(2-hydroxyethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]benzenesulfonamide

3-(2-hydroxyethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]benzenesulfonamide (PubChem CID 90356997) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]benzenesulfonamide
PubChem CID90356997
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC Name3-(2-hydroxyethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]benzenesulfonamide
SMILESCN(c1ncnc2[nH]ccc12)C1CC(NS(=O)(=O)c2cccc(CCO)c2)C1
InChIInChI=1S/C19H23N5O3S/c1-24(19-17-5-7-20-18(17)21-12-22-19)15-10-14(11-15)23-28(26,27)16-4-2-3-13(9-16)6-8-25/h2-5,7,9,12,14-15,23,25H,6,8,10-11H2,1H3,(H,20,21,22)
InChIKeyCGUBIGMBUAXHOJ-UHFFFAOYSA-N
XLogP1.44
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1-hydroxyethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]benzenesulfonamide
CID 86731114
4-chloro-N-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]benzenesulfonamide
CID 146602630
1-cyclopropyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]azetidine-3-sulfonamide
CID 78324434
N-methyl-N-[3-[(3-propan-2-yloxyphenyl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118868991
1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine;phosphoric acid
CID 166437336
[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-propylsulfonylamino] 4-methylbenzenesulfonate
CID 175101274
N-cyclobutyl-N-methyl-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide
CID 118868782
(3R)-3-cyano-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]pyrrolidine-1-sulfonamide
CID 78324438
3-(2-cyanoethyl)-3-methyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]cyclobutane-1-sulfonamide
CID 137383955
N-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methyl]cyclopropanesulfonamide
CID 118868734
N-[3-(4-fluorobutylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118868867
N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 160618729

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]benzenesulfonamide?
The IUPAC name of 3-(2-hydroxyethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]benzenesulfonamide (CID 90356997) is 3-(2-hydroxyethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]benzenesulfonamide.
What is the SMILES notation for 3-(2-hydroxyethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]benzenesulfonamide?
The canonical SMILES for 3-(2-hydroxyethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]benzenesulfonamide is CN(c1ncnc2[nH]ccc12)C1CC(NS(=O)(=O)c2cccc(CCO)c2)C1.
What is the InChIKey of 3-(2-hydroxyethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]benzenesulfonamide?
The InChIKey is CGUBIGMBUAXHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-24(19-17-5-7-20-18(17)21-12-22-19)15-10-14(11-15)23-28(26,27)16-4-2-3-13(9-16)6-8-25/h2-5,7,9,12,14-15,23,25H,6,8,10-11H2,1H3,(H,20,21,22).
What are the key properties of 3-(2-hydroxyethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]benzenesulfonamide?
3-(2-hydroxyethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]benzenesulfonamide has a molecular weight of 401.49 g/mol, XLogP of 1.44, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]benzenesulfonamide is sourced from PubChem (CID 90356997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).