2,6-difluoro-3-[1-methyl-6-[methyl-[(3S,6S)-1-methylsulfonyl-6-phenylpiperidin-3-yl]amino]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol

C26H25F5N6O3S — CID 169211637

IUPAC2,6-difluoro-3-[1-methyl-6-[methyl-[(3S,6S)-1-methylsulfonyl-6-phenylpiperidin-3-yl]amino]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol
SMILESCN(c1ncc2c(-c3cc(C(F)(F)F)c(F)c(O)c3F)nn(C)c2n1)[C@H]1CC[C@@H](c2ccccc2)N(S(C)(=O)=O)C1
InChIInChI=1S/C26H25F5N6O3S/c1-35(15-9-10-19(14-7-5-4-6-8-14)37(13-15)41(3,39)40)25-32-12-17-22(34-36(2)24(17)33-25)16-11-18(26(29,30)31)21(28)23(38)20(16)27/h4-8,11-12,15,19,38H,9-10,13H2,1-3H3/t15-,19-/m0/s1
InChIKeyBUTJMJXEDWKFEP-KXBFYZLASA-N
MW596.58 g/mol
LogP4.63
Rot. Bonds5

About 2,6-difluoro-3-[1-methyl-6-[methyl-[(3S,6S)-1-methylsulfonyl-6-phenylpiperidin-3-yl]amino]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol

2,6-difluoro-3-[1-methyl-6-[methyl-[(3S,6S)-1-methylsulfonyl-6-phenylpiperidin-3-yl]amino]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol (PubChem CID 169211637) has the molecular formula C26H25F5N6O3S and a molecular weight of 596.58 g/mol. Its IUPAC name is 2,6-difluoro-3-[1-methyl-6-[methyl-[(3S,6S)-1-methylsulfonyl-6-phenylpiperidin-3-yl]amino]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2,6-difluoro-3-[1-methyl-6-[methyl-[(3S,6S)-1-methylsulfonyl-6-phenylpiperidin-3-yl]amino]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol
PubChem CID169211637
Molecular FormulaC26H25F5N6O3S
Molecular Weight596.58 g/mol
Exact Mass596.16
IUPAC Name2,6-difluoro-3-[1-methyl-6-[methyl-[(3S,6S)-1-methylsulfonyl-6-phenylpiperidin-3-yl]amino]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol
SMILESCN(c1ncc2c(-c3cc(C(F)(F)F)c(F)c(O)c3F)nn(C)c2n1)[C@H]1CC[C@@H](c2ccccc2)N(S(C)(=O)=O)C1
InChIInChI=1S/C26H25F5N6O3S/c1-35(15-9-10-19(14-7-5-4-6-8-14)37(13-15)41(3,39)40)25-32-12-17-22(34-36(2)24(17)33-25)16-11-18(26(29,30)31)21(28)23(38)20(16)27/h4-8,11-12,15,19,38H,9-10,13H2,1-3H3/t15-,19-/m0/s1
InChIKeyBUTJMJXEDWKFEP-KXBFYZLASA-N
XLogP4.63
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.58
LogP ≤ 54.63
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-[methyl-[(3S,6S)-1-methylsulfonyl-6-phenylpiperidin-3-yl]amino]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2,6-difluoro-3-[1-methyl-6-[methyl-[(3S,6S)-1-methylsulfonyl-6-phenylpiperidin-3-yl]amino]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol (CID 169211637) is 2,6-difluoro-3-[1-methyl-6-[methyl-[(3S,6S)-1-methylsulfonyl-6-phenylpiperidin-3-yl]amino]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2,6-difluoro-3-[1-methyl-6-[methyl-[(3S,6S)-1-methylsulfonyl-6-phenylpiperidin-3-yl]amino]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2,6-difluoro-3-[1-methyl-6-[methyl-[(3S,6S)-1-methylsulfonyl-6-phenylpiperidin-3-yl]amino]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol is CN(c1ncc2c(-c3cc(C(F)(F)F)c(F)c(O)c3F)nn(C)c2n1)[C@H]1CC[C@@H](c2ccccc2)N(S(C)(=O)=O)C1.
What is the InChIKey of 2,6-difluoro-3-[1-methyl-6-[methyl-[(3S,6S)-1-methylsulfonyl-6-phenylpiperidin-3-yl]amino]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol?
The InChIKey is BUTJMJXEDWKFEP-KXBFYZLASA-N. The full InChI is InChI=1S/C26H25F5N6O3S/c1-35(15-9-10-19(14-7-5-4-6-8-14)37(13-15)41(3,39)40)25-32-12-17-22(34-36(2)24(17)33-25)16-11-18(26(29,30)31)21(28)23(38)20(16)27/h4-8,11-12,15,19,38H,9-10,13H2,1-3H3/t15-,19-/m0/s1.
What are the key properties of 2,6-difluoro-3-[1-methyl-6-[methyl-[(3S,6S)-1-methylsulfonyl-6-phenylpiperidin-3-yl]amino]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol?
2,6-difluoro-3-[1-methyl-6-[methyl-[(3S,6S)-1-methylsulfonyl-6-phenylpiperidin-3-yl]amino]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol has a molecular weight of 596.58 g/mol, XLogP of 4.63, 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-[methyl-[(3S,6S)-1-methylsulfonyl-6-phenylpiperidin-3-yl]amino]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 169211637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).