3-[6-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-methylphenol

C25H26F2N6O3S — CID 167518756

IUPAC3-[6-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-methylphenol
SMILESCc1cc(-c2nn(C)c3nc(N4CCN(S(C)(=O)=O)C[C@H]4Cc4ccccc4)ncc23)c(F)c(O)c1F
InChIInChI=1S/C25H26F2N6O3S/c1-15-11-18(21(27)23(34)20(15)26)22-19-13-28-25(29-24(19)31(2)30-22)33-10-9-32(37(3,35)36)14-17(33)12-16-7-5-4-6-8-16/h4-8,11,13,17,34H,9-10,12,14H2,1-3H3/t17-/m1/s1
InChIKeyUGJLIIPDDUFZDM-QGZVFWFLSA-N
MW528.59 g/mol
LogP3.02
Rot. Bonds5

About 3-[6-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-methylphenol

3-[6-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-methylphenol (PubChem CID 167518756) has the molecular formula C25H26F2N6O3S and a molecular weight of 528.59 g/mol. Its IUPAC name is 3-[6-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-methylphenol.

Molecular Properties

Compound Name3-[6-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-methylphenol
PubChem CID167518756
Molecular FormulaC25H26F2N6O3S
Molecular Weight528.59 g/mol
Exact Mass528.18
IUPAC Name3-[6-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-methylphenol
SMILESCc1cc(-c2nn(C)c3nc(N4CCN(S(C)(=O)=O)C[C@H]4Cc4ccccc4)ncc23)c(F)c(O)c1F
InChIInChI=1S/C25H26F2N6O3S/c1-15-11-18(21(27)23(34)20(15)26)22-19-13-28-25(29-24(19)31(2)30-22)33-10-9-32(37(3,35)36)14-17(33)12-16-7-5-4-6-8-16/h4-8,11,13,17,34H,9-10,12,14H2,1-3H3/t17-/m1/s1
InChIKeyUGJLIIPDDUFZDM-QGZVFWFLSA-N
XLogP3.02
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.59
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-methylphenol?
The IUPAC name of 3-[6-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-methylphenol (CID 167518756) is 3-[6-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-methylphenol.
What is the SMILES notation for 3-[6-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-methylphenol?
The canonical SMILES for 3-[6-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-methylphenol is Cc1cc(-c2nn(C)c3nc(N4CCN(S(C)(=O)=O)C[C@H]4Cc4ccccc4)ncc23)c(F)c(O)c1F.
What is the InChIKey of 3-[6-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-methylphenol?
The InChIKey is UGJLIIPDDUFZDM-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H26F2N6O3S/c1-15-11-18(21(27)23(34)20(15)26)22-19-13-28-25(29-24(19)31(2)30-22)33-10-9-32(37(3,35)36)14-17(33)12-16-7-5-4-6-8-16/h4-8,11,13,17,34H,9-10,12,14H2,1-3H3/t17-/m1/s1.
What are the key properties of 3-[6-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-methylphenol?
3-[6-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-methylphenol has a molecular weight of 528.59 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-methylphenol is sourced from PubChem (CID 167518756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).