3-[6-[(2R)-2-(cyclobutylmethyl)-4-methylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol

C23H25F5N6O3S — CID 167518615

IUPAC3-[6-[(2R)-2-(cyclobutylmethyl)-4-methylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
SMILESCn1nc(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(N3CCN(S(C)(=O)=O)C[C@H]3CC3CCC3)nc21
InChIInChI=1S/C23H25F5N6O3S/c1-32-21-15(19(31-32)14-9-16(23(26,27)28)18(25)20(35)17(14)24)10-29-22(30-21)34-7-6-33(38(2,36)37)11-13(34)8-12-4-3-5-12/h9-10,12-13,35H,3-8,11H2,1-2H3/t13-/m1/s1
InChIKeyALWNCXAYIHMEDA-CYBMUJFWSA-N
MW560.55 g/mol
LogP3.67
Rot. Bonds5

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

3-[6-[(2R)-2-(cyclobutylmethyl)-4-methylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol (PubChem CID 167518615) has the molecular formula C23H25F5N6O3S and a molecular weight of 560.55 g/mol. Its IUPAC name is 3-[6-[(2R)-2-(cyclobutylmethyl)-4-methylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-[6-[(2R)-2-(cyclobutylmethyl)-4-methylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
PubChem CID167518615
Molecular FormulaC23H25F5N6O3S
Molecular Weight560.55 g/mol
Exact Mass560.16
IUPAC Name3-[6-[(2R)-2-(cyclobutylmethyl)-4-methylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
SMILESCn1nc(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(N3CCN(S(C)(=O)=O)C[C@H]3CC3CCC3)nc21
InChIInChI=1S/C23H25F5N6O3S/c1-32-21-15(19(31-32)14-9-16(23(26,27)28)18(25)20(35)17(14)24)10-29-22(30-21)34-7-6-33(38(2,36)37)11-13(34)8-12-4-3-5-12/h9-10,12-13,35H,3-8,11H2,1-2H3/t13-/m1/s1
InChIKeyALWNCXAYIHMEDA-CYBMUJFWSA-N
XLogP3.67
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.55
LogP ≤ 53.67
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-(cyclobutylmethyl)-4-methylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?
The IUPAC name of 3-[6-[(2R)-2-(cyclobutylmethyl)-4-methylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol (CID 167518615) is 3-[6-[(2R)-2-(cyclobutylmethyl)-4-methylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-[6-[(2R)-2-(cyclobutylmethyl)-4-methylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-[6-[(2R)-2-(cyclobutylmethyl)-4-methylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol is Cn1nc(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(N3CCN(S(C)(=O)=O)C[C@H]3CC3CCC3)nc21.
What is the InChIKey of 3-[6-[(2R)-2-(cyclobutylmethyl)-4-methylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?
The InChIKey is ALWNCXAYIHMEDA-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H25F5N6O3S/c1-32-21-15(19(31-32)14-9-16(23(26,27)28)18(25)20(35)17(14)24)10-29-22(30-21)34-7-6-33(38(2,36)37)11-13(34)8-12-4-3-5-12/h9-10,12-13,35H,3-8,11H2,1-2H3/t13-/m1/s1.
What are the key properties of 3-[6-[(2R)-2-(cyclobutylmethyl)-4-methylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?
3-[6-[(2R)-2-(cyclobutylmethyl)-4-methylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol has a molecular weight of 560.55 g/mol, XLogP of 3.67, 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-(cyclobutylmethyl)-4-methylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol is sourced from PubChem (CID 167518615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).