2,4-bis[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzenesulfonamide

C30H37N11O2S — CID 175284331

IUPAC2,4-bis[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2ncnc3c2cnn3CCN2CCCCC2)cc1-c1ncnc2c1cnn2CCN1CCCCC1
InChIInChI=1S/C30H37N11O2S/c31-44(42,43)26-8-7-22(27-24-18-36-40(29(24)34-20-32-27)15-13-38-9-3-1-4-10-38)17-23(26)28-25-19-37-41(30(25)35-21-33-28)16-14-39-11-5-2-6-12-39/h7-8,17-21H,1-6,9-16H2,(H2,31,42,43)
InChIKeyZXXTXCORDPNMIU-UHFFFAOYSA-N
MW615.77 g/mol
LogP2.92
Rot. Bonds9

About 2,4-bis[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzenesulfonamide

2,4-bis[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzenesulfonamide (PubChem CID 175284331) has the molecular formula C30H37N11O2S and a molecular weight of 615.77 g/mol. Its IUPAC name is 2,4-bis[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-bis[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzenesulfonamide
PubChem CID175284331
Molecular FormulaC30H37N11O2S
Molecular Weight615.77 g/mol
Exact Mass615.29
IUPAC Name2,4-bis[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2ncnc3c2cnn3CCN2CCCCC2)cc1-c1ncnc2c1cnn2CCN1CCCCC1
InChIInChI=1S/C30H37N11O2S/c31-44(42,43)26-8-7-22(27-24-18-36-40(29(24)34-20-32-27)15-13-38-9-3-1-4-10-38)17-23(26)28-25-19-37-41(30(25)35-21-33-28)16-14-39-11-5-2-6-12-39/h7-8,17-21H,1-6,9-16H2,(H2,31,42,43)
InChIKeyZXXTXCORDPNMIU-UHFFFAOYSA-N
XLogP2.92
TPSA153.84 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.77
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 2,4-bis[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzenesulfonamide (CID 175284331) is 2,4-bis[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 2,4-bis[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 2,4-bis[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2ncnc3c2cnn3CCN2CCCCC2)cc1-c1ncnc2c1cnn2CCN1CCCCC1.
What is the InChIKey of 2,4-bis[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is ZXXTXCORDPNMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N11O2S/c31-44(42,43)26-8-7-22(27-24-18-36-40(29(24)34-20-32-27)15-13-38-9-3-1-4-10-38)17-23(26)28-25-19-37-41(30(25)35-21-33-28)16-14-39-11-5-2-6-12-39/h7-8,17-21H,1-6,9-16H2,(H2,31,42,43).
What are the key properties of 2,4-bis[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzenesulfonamide?
2,4-bis[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 615.77 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 175284331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).