2-tert-butyl-4-(2,4-difluorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine

C16H17F2N5O2S — CID 42667386

IUPAC2-tert-butyl-4-(2,4-difluorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine
SMILESCC(C)(C)n1nc2nc(S(C)(=O)=O)nc(-c3ccc(F)cc3F)c2c1N
InChIInChI=1S/C16H17F2N5O2S/c1-16(2,3)23-13(19)11-12(9-6-5-8(17)7-10(9)18)20-15(26(4,24)25)21-14(11)22-23/h5-7H,19H2,1-4H3
InChIKeyWBHKIQBISMTSNU-UHFFFAOYSA-N
MW381.41 g/mol
LogP2.51
Rot. Bonds2

About 2-tert-butyl-4-(2,4-difluorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine

2-tert-butyl-4-(2,4-difluorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 42667386) has the molecular formula C16H17F2N5O2S and a molecular weight of 381.41 g/mol. Its IUPAC name is 2-tert-butyl-4-(2,4-difluorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name2-tert-butyl-4-(2,4-difluorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID42667386
Molecular FormulaC16H17F2N5O2S
Molecular Weight381.41 g/mol
Exact Mass381.11
IUPAC Name2-tert-butyl-4-(2,4-difluorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine
SMILESCC(C)(C)n1nc2nc(S(C)(=O)=O)nc(-c3ccc(F)cc3F)c2c1N
InChIInChI=1S/C16H17F2N5O2S/c1-16(2,3)23-13(19)11-12(9-6-5-8(17)7-10(9)18)20-15(26(4,24)25)21-14(11)22-23/h5-7H,19H2,1-4H3
InChIKeyWBHKIQBISMTSNU-UHFFFAOYSA-N
XLogP2.51
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(2,4-difluorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 2-tert-butyl-4-(2,4-difluorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine (CID 42667386) is 2-tert-butyl-4-(2,4-difluorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 2-tert-butyl-4-(2,4-difluorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 2-tert-butyl-4-(2,4-difluorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine is CC(C)(C)n1nc2nc(S(C)(=O)=O)nc(-c3ccc(F)cc3F)c2c1N.
What is the InChIKey of 2-tert-butyl-4-(2,4-difluorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is WBHKIQBISMTSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N5O2S/c1-16(2,3)23-13(19)11-12(9-6-5-8(17)7-10(9)18)20-15(26(4,24)25)21-14(11)22-23/h5-7H,19H2,1-4H3.
What are the key properties of 2-tert-butyl-4-(2,4-difluorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine?
2-tert-butyl-4-(2,4-difluorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 381.41 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(2,4-difluorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 42667386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).