6-(2,4-difluorophenoxy)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine

C17H18F2N6O3S — CID 54581693

IUPAC6-(2,4-difluorophenoxy)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine
SMILESCS(=O)(=O)N1CCC(Nc2n[nH]c3nc(Oc4ccc(F)cc4F)ncc23)CC1
InChIInChI=1S/C17H18F2N6O3S/c1-29(26,27)25-6-4-11(5-7-25)21-15-12-9-20-17(22-16(12)24-23-15)28-14-3-2-10(18)8-13(14)19/h2-3,8-9,11H,4-7H2,1H3,(H2,20,21,22,23,24)
InChIKeyTXTACKFATXRSQD-UHFFFAOYSA-N
MW424.43 g/mol
LogP2.26
Rot. Bonds5

About 6-(2,4-difluorophenoxy)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine

6-(2,4-difluorophenoxy)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 54581693) has the molecular formula C17H18F2N6O3S and a molecular weight of 424.43 g/mol. Its IUPAC name is 6-(2,4-difluorophenoxy)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name6-(2,4-difluorophenoxy)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID54581693
Molecular FormulaC17H18F2N6O3S
Molecular Weight424.43 g/mol
Exact Mass424.11
IUPAC Name6-(2,4-difluorophenoxy)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine
SMILESCS(=O)(=O)N1CCC(Nc2n[nH]c3nc(Oc4ccc(F)cc4F)ncc23)CC1
InChIInChI=1S/C17H18F2N6O3S/c1-29(26,27)25-6-4-11(5-7-25)21-15-12-9-20-17(22-16(12)24-23-15)28-14-3-2-10(18)8-13(14)19/h2-3,8-9,11H,4-7H2,1H3,(H2,20,21,22,23,24)
InChIKeyTXTACKFATXRSQD-UHFFFAOYSA-N
XLogP2.26
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-(2,4-Difluorophenoxy)-N-[(1r)-1-Methyl-2-(Methylsulfonyl)ethyl]-1h-Pyrazolo[3,4-D]pyrimidin-3-Amine
CID 44517635
6-(2,4-Difluorophenoxy)-N-(Tetrahydro-2h-Pyran-4-Yl)-1h-Pyrazolo[3,4-D]pyrimidin-3-Amine
CID 44517636
6-(2,4-Difluorophenoxy)-N-[(1s)-1-Methyl-2-(Methylsulfonyl)ethyl]-1h-Pyrazolo[3,4-D]pyrimidin-3-Amine
CID 44517634
6-(2,4-difluorophenoxy)-N-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-amine
CID 15953837
6-(2,4-difluorophenoxy)-N-(1-methylsulfonylpropan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine
CID 54580689
6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-amine
CID 54581691
N-(6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)cyclopentanecarboxamide
CID 54581692
N-(6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)cyclobutanecarboxamide
CID 54583645
1-(4-(6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-ylamino)piperidin-1-yl)ethanone
CID 54584630
N-(6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)cyclohexanecarboxamide
CID 54585567
N-(6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)benzenesulfonamide
CID 54586547
N-(6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)isobutyramide
CID 54587577

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluorophenoxy)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 6-(2,4-difluorophenoxy)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine (CID 54581693) is 6-(2,4-difluorophenoxy)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 6-(2,4-difluorophenoxy)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 6-(2,4-difluorophenoxy)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine is CS(=O)(=O)N1CCC(Nc2n[nH]c3nc(Oc4ccc(F)cc4F)ncc23)CC1.
What is the InChIKey of 6-(2,4-difluorophenoxy)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is TXTACKFATXRSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N6O3S/c1-29(26,27)25-6-4-11(5-7-25)21-15-12-9-20-17(22-16(12)24-23-15)28-14-3-2-10(18)8-13(14)19/h2-3,8-9,11H,4-7H2,1H3,(H2,20,21,22,23,24).
What are the key properties of 6-(2,4-difluorophenoxy)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine?
6-(2,4-difluorophenoxy)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 424.43 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluorophenoxy)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 54581693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).