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

C30H35N7O2S — CID 177375634

IUPAC1-[2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCC(CCn3nc(-c4ccc5[nH]ccc5c4)c4c(N)ncnc43)CC2)cc1
InChIInChI=1S/C30H35N7O2S/c1-30(2,3)23-5-7-24(8-6-23)40(38,39)36-15-11-20(12-16-36)13-17-37-29-26(28(31)33-19-34-29)27(35-37)22-4-9-25-21(18-22)10-14-32-25/h4-10,14,18-20,32H,11-13,15-17H2,1-3H3,(H2,31,33,34)
InChIKeyYBEZLSDCTNPUIW-UHFFFAOYSA-N
MW557.72 g/mol
LogP5.35
Rot. Bonds6

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

1-[2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 177375634) has the molecular formula C30H35N7O2S and a molecular weight of 557.72 g/mol. Its IUPAC name is 1-[2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID177375634
Molecular FormulaC30H35N7O2S
Molecular Weight557.72 g/mol
Exact Mass557.26
IUPAC Name1-[2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCC(CCn3nc(-c4ccc5[nH]ccc5c4)c4c(N)ncnc43)CC2)cc1
InChIInChI=1S/C30H35N7O2S/c1-30(2,3)23-5-7-24(8-6-23)40(38,39)36-15-11-20(12-16-36)13-17-37-29-26(28(31)33-19-34-29)27(35-37)22-4-9-25-21(18-22)10-14-32-25/h4-10,14,18-20,32H,11-13,15-17H2,1-3H3,(H2,31,33,34)
InChIKeyYBEZLSDCTNPUIW-UHFFFAOYSA-N
XLogP5.35
TPSA122.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.72
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 177375634) is 1-[2-[1-(4-tert-butylphenyl)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-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine is CC(C)(C)c1ccc(S(=O)(=O)N2CCC(CCn3nc(-c4ccc5[nH]ccc5c4)c4c(N)ncnc43)CC2)cc1.
What is the InChIKey of 1-[2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is YBEZLSDCTNPUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O2S/c1-30(2,3)23-5-7-24(8-6-23)40(38,39)36-15-11-20(12-16-36)13-17-37-29-26(28(31)33-19-34-29)27(35-37)22-4-9-25-21(18-22)10-14-32-25/h4-10,14,18-20,32H,11-13,15-17H2,1-3H3,(H2,31,33,34).
What are the key properties of 1-[2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-[2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 557.72 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 177375634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).