N-[4-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-1-methylsulfonylmethanesulfonamide

C20H20N6O5S2 — CID 24961912

IUPACN-[4-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-1-methylsulfonylmethanesulfonamide
SMILESCOc1ccc(-n2ncc3cnc(Nc4ccc(NS(=O)(=O)CS(C)(=O)=O)cc4)nc32)cc1
InChIInChI=1S/C20H20N6O5S2/c1-31-18-9-7-17(8-10-18)26-19-14(12-22-26)11-21-20(24-19)23-15-3-5-16(6-4-15)25-33(29,30)13-32(2,27)28/h3-12,25H,13H2,1-2H3,(H,21,23,24)
InChIKeyIFRYHWADDKVHMR-UHFFFAOYSA-N
MW488.55 g/mol
LogP2.31
Rot. Bonds8

About N-[4-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-1-methylsulfonylmethanesulfonamide

N-[4-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-1-methylsulfonylmethanesulfonamide (PubChem CID 24961912) has the molecular formula C20H20N6O5S2 and a molecular weight of 488.55 g/mol. Its IUPAC name is N-[4-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-1-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-1-methylsulfonylmethanesulfonamide
PubChem CID24961912
Molecular FormulaC20H20N6O5S2
Molecular Weight488.55 g/mol
Exact Mass488.09
IUPAC NameN-[4-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-1-methylsulfonylmethanesulfonamide
SMILESCOc1ccc(-n2ncc3cnc(Nc4ccc(NS(=O)(=O)CS(C)(=O)=O)cc4)nc32)cc1
InChIInChI=1S/C20H20N6O5S2/c1-31-18-9-7-17(8-10-18)26-19-14(12-22-26)11-21-20(24-19)23-15-3-5-16(6-4-15)25-33(29,30)13-32(2,27)28/h3-12,25H,13H2,1-2H3,(H,21,23,24)
InChIKeyIFRYHWADDKVHMR-UHFFFAOYSA-N
XLogP2.31
TPSA145.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-1-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[4-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-1-methylsulfonylmethanesulfonamide (CID 24961912) is N-[4-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-1-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[4-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-1-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[4-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-1-methylsulfonylmethanesulfonamide is COc1ccc(-n2ncc3cnc(Nc4ccc(NS(=O)(=O)CS(C)(=O)=O)cc4)nc32)cc1.
What is the InChIKey of N-[4-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-1-methylsulfonylmethanesulfonamide?
The InChIKey is IFRYHWADDKVHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O5S2/c1-31-18-9-7-17(8-10-18)26-19-14(12-22-26)11-21-20(24-19)23-15-3-5-16(6-4-15)25-33(29,30)13-32(2,27)28/h3-12,25H,13H2,1-2H3,(H,21,23,24).
What are the key properties of N-[4-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-1-methylsulfonylmethanesulfonamide?
N-[4-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-1-methylsulfonylmethanesulfonamide has a molecular weight of 488.55 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-1-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 24961912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).