1-[2-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C26H26FN7O2S — CID 177375616

IUPAC1-[2-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc3[nH]ccc3c1)nn2CCC1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C26H26FN7O2S/c27-20-3-1-2-4-22(20)37(35,36)33-12-8-17(9-13-33)10-14-34-26-23(25(28)30-16-31-26)24(32-34)19-5-6-21-18(15-19)7-11-29-21/h1-7,11,15-17,29H,8-10,12-14H2,(H2,28,30,31)
InChIKeyHYPQZQMSEFAWAU-UHFFFAOYSA-N
MW519.61 g/mol
LogP4.19
Rot. Bonds6

About 1-[2-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine

1-[2-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 177375616) has the molecular formula C26H26FN7O2S and a molecular weight of 519.61 g/mol. Its IUPAC name is 1-[2-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[2-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID177375616
Molecular FormulaC26H26FN7O2S
Molecular Weight519.61 g/mol
Exact Mass519.19
IUPAC Name1-[2-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc3[nH]ccc3c1)nn2CCC1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C26H26FN7O2S/c27-20-3-1-2-4-22(20)37(35,36)33-12-8-17(9-13-33)10-14-34-26-23(25(28)30-16-31-26)24(32-34)19-5-6-21-18(15-19)7-11-29-21/h1-7,11,15-17,29H,8-10,12-14H2,(H2,28,30,31)
InChIKeyHYPQZQMSEFAWAU-UHFFFAOYSA-N
XLogP4.19
TPSA122.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.61
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[2-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 177375616) is 1-[2-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[2-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[2-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc3[nH]ccc3c1)nn2CCC1CCN(S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of 1-[2-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is HYPQZQMSEFAWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O2S/c27-20-3-1-2-4-22(20)37(35,36)33-12-8-17(9-13-33)10-14-34-26-23(25(28)30-16-31-26)24(32-34)19-5-6-21-18(15-19)7-11-29-21/h1-7,11,15-17,29H,8-10,12-14H2,(H2,28,30,31).
What are the key properties of 1-[2-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-[2-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 519.61 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 177375616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).