2,6-difluoro-3-[1-methyl-6-[2-(2-methylpropyl)-4-methylsulfonylpiperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol

C22H25F5N6O3S — CID 167518556

IUPAC2,6-difluoro-3-[1-methyl-6-[2-(2-methylpropyl)-4-methylsulfonylpiperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol
SMILESCC(C)CC1CN(S(C)(=O)=O)CCN1c1ncc2c(-c3cc(C(F)(F)F)c(F)c(O)c3F)nn(C)c2n1
InChIInChI=1S/C22H25F5N6O3S/c1-11(2)7-12-10-32(37(4,35)36)5-6-33(12)21-28-9-14-18(30-31(3)20(14)29-21)13-8-15(22(25,26)27)17(24)19(34)16(13)23/h8-9,11-12,34H,5-7,10H2,1-4H3
InChIKeyCIFWAMHTHSDRET-UHFFFAOYSA-N
MW548.54 g/mol
LogP3.53
Rot. Bonds5

About 2,6-difluoro-3-[1-methyl-6-[2-(2-methylpropyl)-4-methylsulfonylpiperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol

2,6-difluoro-3-[1-methyl-6-[2-(2-methylpropyl)-4-methylsulfonylpiperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol (PubChem CID 167518556) has the molecular formula C22H25F5N6O3S and a molecular weight of 548.54 g/mol. Its IUPAC name is 2,6-difluoro-3-[1-methyl-6-[2-(2-methylpropyl)-4-methylsulfonylpiperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2,6-difluoro-3-[1-methyl-6-[2-(2-methylpropyl)-4-methylsulfonylpiperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol
PubChem CID167518556
Molecular FormulaC22H25F5N6O3S
Molecular Weight548.54 g/mol
Exact Mass548.16
IUPAC Name2,6-difluoro-3-[1-methyl-6-[2-(2-methylpropyl)-4-methylsulfonylpiperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol
SMILESCC(C)CC1CN(S(C)(=O)=O)CCN1c1ncc2c(-c3cc(C(F)(F)F)c(F)c(O)c3F)nn(C)c2n1
InChIInChI=1S/C22H25F5N6O3S/c1-11(2)7-12-10-32(37(4,35)36)5-6-33(12)21-28-9-14-18(30-31(3)20(14)29-21)13-8-15(22(25,26)27)17(24)19(34)16(13)23/h8-9,11-12,34H,5-7,10H2,1-4H3
InChIKeyCIFWAMHTHSDRET-UHFFFAOYSA-N
XLogP3.53
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.54
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-[1-methyl-6-[2-(2-methylpropyl)-4-methylsulfonylpiperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2,6-difluoro-3-[1-methyl-6-[2-(2-methylpropyl)-4-methylsulfonylpiperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol (CID 167518556) is 2,6-difluoro-3-[1-methyl-6-[2-(2-methylpropyl)-4-methylsulfonylpiperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2,6-difluoro-3-[1-methyl-6-[2-(2-methylpropyl)-4-methylsulfonylpiperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2,6-difluoro-3-[1-methyl-6-[2-(2-methylpropyl)-4-methylsulfonylpiperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol is CC(C)CC1CN(S(C)(=O)=O)CCN1c1ncc2c(-c3cc(C(F)(F)F)c(F)c(O)c3F)nn(C)c2n1.
What is the InChIKey of 2,6-difluoro-3-[1-methyl-6-[2-(2-methylpropyl)-4-methylsulfonylpiperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol?
The InChIKey is CIFWAMHTHSDRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F5N6O3S/c1-11(2)7-12-10-32(37(4,35)36)5-6-33(12)21-28-9-14-18(30-31(3)20(14)29-21)13-8-15(22(25,26)27)17(24)19(34)16(13)23/h8-9,11-12,34H,5-7,10H2,1-4H3.
What are the key properties of 2,6-difluoro-3-[1-methyl-6-[2-(2-methylpropyl)-4-methylsulfonylpiperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol?
2,6-difluoro-3-[1-methyl-6-[2-(2-methylpropyl)-4-methylsulfonylpiperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol has a molecular weight of 548.54 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-[1-methyl-6-[2-(2-methylpropyl)-4-methylsulfonylpiperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 167518556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).