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

C21H22N6O5S2 — CID 59419390

IUPACN-[4-[[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide
SMILESCOc1ccc(Cn2ncc3cnc(Nc4ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc4)nc32)cc1
InChIInChI=1S/C21H22N6O5S2/c1-32-19-10-4-15(5-11-19)14-26-20-16(13-23-26)12-22-21(25-20)24-17-6-8-18(9-7-17)27(33(2,28)29)34(3,30)31/h4-13H,14H2,1-3H3,(H,22,24,25)
InChIKeyIPYKTPRLICULGT-UHFFFAOYSA-N
MW502.58 g/mol
LogP2.35
Rot. Bonds8

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

N-[4-[[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide (PubChem CID 59419390) has the molecular formula C21H22N6O5S2 and a molecular weight of 502.58 g/mol. Its IUPAC name is N-[4-[[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-[[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide
PubChem CID59419390
Molecular FormulaC21H22N6O5S2
Molecular Weight502.58 g/mol
Exact Mass502.11
IUPAC NameN-[4-[[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide
SMILESCOc1ccc(Cn2ncc3cnc(Nc4ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc4)nc32)cc1
InChIInChI=1S/C21H22N6O5S2/c1-32-19-10-4-15(5-11-19)14-26-20-16(13-23-26)12-22-21(25-20)24-17-6-8-18(9-7-17)27(33(2,28)29)34(3,30)31/h4-13H,14H2,1-3H3,(H,22,24,25)
InChIKeyIPYKTPRLICULGT-UHFFFAOYSA-N
XLogP2.35
TPSA136.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[4-[[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide (CID 59419390) is N-[4-[[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[4-[[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[4-[[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide is COc1ccc(Cn2ncc3cnc(Nc4ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc4)nc32)cc1.
What is the InChIKey of N-[4-[[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide?
The InChIKey is IPYKTPRLICULGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O5S2/c1-32-19-10-4-15(5-11-19)14-26-20-16(13-23-26)12-22-21(25-20)24-17-6-8-18(9-7-17)27(33(2,28)29)34(3,30)31/h4-13H,14H2,1-3H3,(H,22,24,25).
What are the key properties of N-[4-[[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide?
N-[4-[[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide has a molecular weight of 502.58 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 59419390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).