3-(2-methoxyphenyl)-N-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine

C20H23F3N6O3S — CID 162663234

IUPAC3-(2-methoxyphenyl)-N-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCOc1ccccc1-c1[nH]nc2nc(NC3CCN(S(=O)(=O)CCC(F)(F)F)CC3)ncc12
InChIInChI=1S/C20H23F3N6O3S/c1-32-16-5-3-2-4-14(16)17-15-12-24-19(26-18(15)28-27-17)25-13-6-9-29(10-7-13)33(30,31)11-8-20(21,22)23/h2-5,12-13H,6-11H2,1H3,(H2,24,25,26,27,28)
InChIKeyZDDPKYOYHJIBJW-UHFFFAOYSA-N
MW484.50 g/mol
LogP3.19
Rot. Bonds7

About 3-(2-methoxyphenyl)-N-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine

3-(2-methoxyphenyl)-N-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 162663234) has the molecular formula C20H23F3N6O3S and a molecular weight of 484.50 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-N-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-N-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID162663234
Molecular FormulaC20H23F3N6O3S
Molecular Weight484.50 g/mol
Exact Mass484.15
IUPAC Name3-(2-methoxyphenyl)-N-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCOc1ccccc1-c1[nH]nc2nc(NC3CCN(S(=O)(=O)CCC(F)(F)F)CC3)ncc12
InChIInChI=1S/C20H23F3N6O3S/c1-32-16-5-3-2-4-14(16)17-15-12-24-19(26-18(15)28-27-17)25-13-6-9-29(10-7-13)33(30,31)11-8-20(21,22)23/h2-5,12-13H,6-11H2,1H3,(H2,24,25,26,27,28)
InChIKeyZDDPKYOYHJIBJW-UHFFFAOYSA-N
XLogP3.19
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-N-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 3-(2-methoxyphenyl)-N-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine (CID 162663234) is 3-(2-methoxyphenyl)-N-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 3-(2-methoxyphenyl)-N-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 3-(2-methoxyphenyl)-N-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine is COc1ccccc1-c1[nH]nc2nc(NC3CCN(S(=O)(=O)CCC(F)(F)F)CC3)ncc12.
What is the InChIKey of 3-(2-methoxyphenyl)-N-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is ZDDPKYOYHJIBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O3S/c1-32-16-5-3-2-4-14(16)17-15-12-24-19(26-18(15)28-27-17)25-13-6-9-29(10-7-13)33(30,31)11-8-20(21,22)23/h2-5,12-13H,6-11H2,1H3,(H2,24,25,26,27,28).
What are the key properties of 3-(2-methoxyphenyl)-N-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine?
3-(2-methoxyphenyl)-N-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 484.50 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-N-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 162663234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).