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

C19H23N5O3S — CID 86731114

IUPAC3-(1-hydroxyethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]benzenesulfonamide
SMILESCC(O)c1cccc(S(=O)(=O)NC2CC(N(C)c3ncnc4[nH]ccc34)C2)c1
InChIInChI=1S/C19H23N5O3S/c1-12(25)13-4-3-5-16(8-13)28(26,27)23-14-9-15(10-14)24(2)19-17-6-7-20-18(17)21-11-22-19/h3-8,11-12,14-15,23,25H,9-10H2,1-2H3,(H,20,21,22)
InChIKeyYFSNGMQPIKEGCW-UHFFFAOYSA-N
MW401.49 g/mol
LogP1.96
Rot. Bonds6

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

3-(1-hydroxyethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]benzenesulfonamide (PubChem CID 86731114) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is 3-(1-hydroxyethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(1-hydroxyethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]benzenesulfonamide
PubChem CID86731114
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC Name3-(1-hydroxyethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]benzenesulfonamide
SMILESCC(O)c1cccc(S(=O)(=O)NC2CC(N(C)c3ncnc4[nH]ccc34)C2)c1
InChIInChI=1S/C19H23N5O3S/c1-12(25)13-4-3-5-16(8-13)28(26,27)23-14-9-15(10-14)24(2)19-17-6-7-20-18(17)21-11-22-19/h3-8,11-12,14-15,23,25H,9-10H2,1-2H3,(H,20,21,22)
InChIKeyYFSNGMQPIKEGCW-UHFFFAOYSA-N
XLogP1.96
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-hydroxyethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]benzenesulfonamide
CID 90356997
4-chloro-N-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]benzenesulfonamide
CID 146602630
N-methyl-N-[3-[(3-propan-2-yloxyphenyl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118868991
1-cyclopropyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]azetidine-3-sulfonamide
CID 78324434
1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine;phosphoric acid
CID 166437336
N-cyclopentyl-4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexane-1-sulfonamide
CID 146602624
N-methyl-N-(4-propan-2-ylcyclohexyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 68679684
(3R)-3-cyano-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]pyrrolidine-1-sulfonamide
CID 78324438
N-cyclobutyl-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide
CID 59252667
N-methyl-N-(4-methylcyclohexyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 22484511
3-(1-aminoethyl)-N-cyclopentylbenzenesulfonamide
CID 43101815
N-cyclobutyl-N-methyl-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide
CID 118868782

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxyethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]benzenesulfonamide?
The IUPAC name of 3-(1-hydroxyethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]benzenesulfonamide (CID 86731114) is 3-(1-hydroxyethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]benzenesulfonamide.
What is the SMILES notation for 3-(1-hydroxyethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]benzenesulfonamide?
The canonical SMILES for 3-(1-hydroxyethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]benzenesulfonamide is CC(O)c1cccc(S(=O)(=O)NC2CC(N(C)c3ncnc4[nH]ccc34)C2)c1.
What is the InChIKey of 3-(1-hydroxyethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]benzenesulfonamide?
The InChIKey is YFSNGMQPIKEGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-12(25)13-4-3-5-16(8-13)28(26,27)23-14-9-15(10-14)24(2)19-17-6-7-20-18(17)21-11-22-19/h3-8,11-12,14-15,23,25H,9-10H2,1-2H3,(H,20,21,22).
What are the key properties of 3-(1-hydroxyethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]benzenesulfonamide?
3-(1-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 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]benzenesulfonamide is sourced from PubChem (CID 86731114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).