N-[4-[[1-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide

C23H22N6O6S2 — CID 24997477

IUPACN-[4-[[1-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)N(c1ccc(Nc2ncc3cnn(C4CCc5cc6c(cc54)OCO6)c3n2)cc1)S(C)(=O)=O
InChIInChI=1S/C23H22N6O6S2/c1-36(30,31)29(37(2,32)33)17-6-4-16(5-7-17)26-23-24-11-15-12-25-28(22(15)27-23)19-8-3-14-9-20-21(10-18(14)19)35-13-34-20/h4-7,9-12,19H,3,8,13H2,1-2H3,(H,24,26,27)
InChIKeyJYELTDAQWBBMMY-UHFFFAOYSA-N
MW542.60 g/mol
LogP2.56
Rot. Bonds6

About N-[4-[[1-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide

N-[4-[[1-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide (PubChem CID 24997477) has the molecular formula C23H22N6O6S2 and a molecular weight of 542.60 g/mol. Its IUPAC name is N-[4-[[1-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-[[1-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide
PubChem CID24997477
Molecular FormulaC23H22N6O6S2
Molecular Weight542.60 g/mol
Exact Mass542.10
IUPAC NameN-[4-[[1-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)N(c1ccc(Nc2ncc3cnn(C4CCc5cc6c(cc54)OCO6)c3n2)cc1)S(C)(=O)=O
InChIInChI=1S/C23H22N6O6S2/c1-36(30,31)29(37(2,32)33)17-6-4-16(5-7-17)26-23-24-11-15-12-25-28(22(15)27-23)19-8-3-14-9-20-21(10-18(14)19)35-13-34-20/h4-7,9-12,19H,3,8,13H2,1-2H3,(H,24,26,27)
InChIKeyJYELTDAQWBBMMY-UHFFFAOYSA-N
XLogP2.56
TPSA145.61 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.60
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[4-[[1-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[4-[[1-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide (CID 24997477) is N-[4-[[1-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[4-[[1-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[4-[[1-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide is CS(=O)(=O)N(c1ccc(Nc2ncc3cnn(C4CCc5cc6c(cc54)OCO6)c3n2)cc1)S(C)(=O)=O.
What is the InChIKey of N-[4-[[1-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide?
The InChIKey is JYELTDAQWBBMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O6S2/c1-36(30,31)29(37(2,32)33)17-6-4-16(5-7-17)26-23-24-11-15-12-25-28(22(15)27-23)19-8-3-14-9-20-21(10-18(14)19)35-13-34-20/h4-7,9-12,19H,3,8,13H2,1-2H3,(H,24,26,27).
What are the key properties of N-[4-[[1-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide?
N-[4-[[1-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide has a molecular weight of 542.60 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 24997477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).