2-[3-[4-amino-7-[3-(azetidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluorophenyl]ethanesulfonamide

C22H27FN6O2S — CID 175816094

IUPAC2-[3-[4-amino-7-[3-(azetidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluorophenyl]ethanesulfonamide
SMILESNc1ncnc2c1c(-c1cc(F)cc(CCS(N)(=O)=O)c1)cn2C1CC(CN2CCC2)C1
InChIInChI=1S/C22H27FN6O2S/c23-17-7-14(2-5-32(25,30)31)6-16(10-17)19-12-29(22-20(19)21(24)26-13-27-22)18-8-15(9-18)11-28-3-1-4-28/h6-7,10,12-13,15,18H,1-5,8-9,11H2,(H2,24,26,27)(H2,25,30,31)
InChIKeyIOUNBMUQZFCQAF-UHFFFAOYSA-N
MW458.56 g/mol
LogP2.31
Rot. Bonds7

About 2-[3-[4-amino-7-[3-(azetidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluorophenyl]ethanesulfonamide

2-[3-[4-amino-7-[3-(azetidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluorophenyl]ethanesulfonamide (PubChem CID 175816094) has the molecular formula C22H27FN6O2S and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-[3-[4-amino-7-[3-(azetidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluorophenyl]ethanesulfonamide.

Molecular Properties

Compound Name2-[3-[4-amino-7-[3-(azetidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluorophenyl]ethanesulfonamide
PubChem CID175816094
Molecular FormulaC22H27FN6O2S
Molecular Weight458.56 g/mol
Exact Mass458.19
IUPAC Name2-[3-[4-amino-7-[3-(azetidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluorophenyl]ethanesulfonamide
SMILESNc1ncnc2c1c(-c1cc(F)cc(CCS(N)(=O)=O)c1)cn2C1CC(CN2CCC2)C1
InChIInChI=1S/C22H27FN6O2S/c23-17-7-14(2-5-32(25,30)31)6-16(10-17)19-12-29(22-20(19)21(24)26-13-27-22)18-8-15(9-18)11-28-3-1-4-28/h6-7,10,12-13,15,18H,1-5,8-9,11H2,(H2,24,26,27)(H2,25,30,31)
InChIKeyIOUNBMUQZFCQAF-UHFFFAOYSA-N
XLogP2.31
TPSA120.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-cyclobutyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 17953498
6-(4-Methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine
CID 127047899
N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-1-phenylmethanesulfonamide
CID 137648009
N-[4-[[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 58293083
N-methyl-N-[4-[(3-pyridin-3-ylazetidin-1-yl)sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 58293131
US10918642, Cmpd # 23
CID 132257138
N-[3-[(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]-2,6-difluorobenzenesulfonamide
CID 67219275
US10918642, Cmpd # 21
CID 138707698
Cyclohexanesulfonic acid [3-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-fluoro-phenyl]-amide
CID 138743123
4-[7-[(4-Aminocyclohexyl)methyl]-2-(butylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide
CID 71544314
5-(4-Fluorophenyl)-7-[1-[[1-(4-methylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 177374440
7-[1-[[1-(4-Ethylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 177374441

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-amino-7-[3-(azetidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluorophenyl]ethanesulfonamide?
The IUPAC name of 2-[3-[4-amino-7-[3-(azetidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluorophenyl]ethanesulfonamide (CID 175816094) is 2-[3-[4-amino-7-[3-(azetidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluorophenyl]ethanesulfonamide.
What is the SMILES notation for 2-[3-[4-amino-7-[3-(azetidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluorophenyl]ethanesulfonamide?
The canonical SMILES for 2-[3-[4-amino-7-[3-(azetidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluorophenyl]ethanesulfonamide is Nc1ncnc2c1c(-c1cc(F)cc(CCS(N)(=O)=O)c1)cn2C1CC(CN2CCC2)C1.
What is the InChIKey of 2-[3-[4-amino-7-[3-(azetidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluorophenyl]ethanesulfonamide?
The InChIKey is IOUNBMUQZFCQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O2S/c23-17-7-14(2-5-32(25,30)31)6-16(10-17)19-12-29(22-20(19)21(24)26-13-27-22)18-8-15(9-18)11-28-3-1-4-28/h6-7,10,12-13,15,18H,1-5,8-9,11H2,(H2,24,26,27)(H2,25,30,31).
What are the key properties of 2-[3-[4-amino-7-[3-(azetidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluorophenyl]ethanesulfonamide?
2-[3-[4-amino-7-[3-(azetidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluorophenyl]ethanesulfonamide has a molecular weight of 458.56 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-amino-7-[3-(azetidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluorophenyl]ethanesulfonamide is sourced from PubChem (CID 175816094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).