4-[2-[[1-(2,5-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide

C21H22N6O2S — CID 30877189

IUPAC4-[2-[[1-(2,5-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESCc1ccc(C)c(-n2ncc3c(NCCc4ccc(S(N)(=O)=O)cc4)ncnc32)c1
InChIInChI=1S/C21H22N6O2S/c1-14-3-4-15(2)19(11-14)27-21-18(12-26-27)20(24-13-25-21)23-10-9-16-5-7-17(8-6-16)30(22,28)29/h3-8,11-13H,9-10H2,1-2H3,(H2,22,28,29)(H,23,24,25)
InChIKeyHZTBFULBYYYYDG-UHFFFAOYSA-N
MW422.51 g/mol
LogP2.73
Rot. Bonds6

About 4-[2-[[1-(2,5-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide

4-[2-[[1-(2,5-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (PubChem CID 30877189) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is 4-[2-[[1-(2,5-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[1-(2,5-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
PubChem CID30877189
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC Name4-[2-[[1-(2,5-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESCc1ccc(C)c(-n2ncc3c(NCCc4ccc(S(N)(=O)=O)cc4)ncnc32)c1
InChIInChI=1S/C21H22N6O2S/c1-14-3-4-15(2)19(11-14)27-21-18(12-26-27)20(24-13-25-21)23-10-9-16-5-7-17(8-6-16)30(22,28)29/h3-8,11-13H,9-10H2,1-2H3,(H2,22,28,29)(H,23,24,25)
InChIKeyHZTBFULBYYYYDG-UHFFFAOYSA-N
XLogP2.73
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-(2,5-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[[1-(2,5-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (CID 30877189) is 4-[2-[[1-(2,5-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[[1-(2,5-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[[1-(2,5-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide is Cc1ccc(C)c(-n2ncc3c(NCCc4ccc(S(N)(=O)=O)cc4)ncnc32)c1.
What is the InChIKey of 4-[2-[[1-(2,5-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is HZTBFULBYYYYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-14-3-4-15(2)19(11-14)27-21-18(12-26-27)20(24-13-25-21)23-10-9-16-5-7-17(8-6-16)30(22,28)29/h3-8,11-13H,9-10H2,1-2H3,(H2,22,28,29)(H,23,24,25).
What are the key properties of 4-[2-[[1-(2,5-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
4-[2-[[1-(2,5-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 422.51 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-(2,5-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 30877189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).