N-[4-[[1-(5-methoxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide

C23H24N6O5S2 — CID 24998095

IUPACN-[4-[[1-(5-methoxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide
SMILESCOc1ccc2c(c1)CCC2n1ncc2cnc(Nc3ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc3)nc21
InChIInChI=1S/C23H24N6O5S2/c1-34-19-9-10-20-15(12-19)4-11-21(20)28-22-16(14-25-28)13-24-23(27-22)26-17-5-7-18(8-6-17)29(35(2,30)31)36(3,32)33/h5-10,12-14,21H,4,11H2,1-3H3,(H,24,26,27)
InChIKeyUKTSYKPSNIIODJ-UHFFFAOYSA-N
MW528.62 g/mol
LogP2.84
Rot. Bonds7

About N-[4-[[1-(5-methoxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide

N-[4-[[1-(5-methoxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide (PubChem CID 24998095) has the molecular formula C23H24N6O5S2 and a molecular weight of 528.62 g/mol. Its IUPAC name is N-[4-[[1-(5-methoxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-[[1-(5-methoxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide
PubChem CID24998095
Molecular FormulaC23H24N6O5S2
Molecular Weight528.62 g/mol
Exact Mass528.12
IUPAC NameN-[4-[[1-(5-methoxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide
SMILESCOc1ccc2c(c1)CCC2n1ncc2cnc(Nc3ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc3)nc21
InChIInChI=1S/C23H24N6O5S2/c1-34-19-9-10-20-15(12-19)4-11-21(20)28-22-16(14-25-28)13-24-23(27-22)26-17-5-7-18(8-6-17)29(35(2,30)31)36(3,32)33/h5-10,12-14,21H,4,11H2,1-3H3,(H,24,26,27)
InChIKeyUKTSYKPSNIIODJ-UHFFFAOYSA-N
XLogP2.84
TPSA136.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.62
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-(5-methoxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[4-[[1-(5-methoxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide (CID 24998095) is N-[4-[[1-(5-methoxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[4-[[1-(5-methoxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[4-[[1-(5-methoxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide is COc1ccc2c(c1)CCC2n1ncc2cnc(Nc3ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc3)nc21.
What is the InChIKey of N-[4-[[1-(5-methoxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide?
The InChIKey is UKTSYKPSNIIODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O5S2/c1-34-19-9-10-20-15(12-19)4-11-21(20)28-22-16(14-25-28)13-24-23(27-22)26-17-5-7-18(8-6-17)29(35(2,30)31)36(3,32)33/h5-10,12-14,21H,4,11H2,1-3H3,(H,24,26,27).
What are the key properties of N-[4-[[1-(5-methoxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide?
N-[4-[[1-(5-methoxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide has a molecular weight of 528.62 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-(5-methoxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 24998095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).