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

C27H29N7O2S — CID 177375608

IUPAC3-(1H-indol-5-yl)-1-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(S(=O)(=O)N2CCC(CCn3nc(-c4ccc5[nH]ccc5c4)c4c(N)ncnc43)CC2)cc1
InChIInChI=1S/C27H29N7O2S/c1-18-2-5-22(6-3-18)37(35,36)33-13-9-19(10-14-33)11-15-34-27-24(26(28)30-17-31-27)25(32-34)21-4-7-23-20(16-21)8-12-29-23/h2-8,12,16-17,19,29H,9-11,13-15H2,1H3,(H2,28,30,31)
InChIKeyNNMHBDJBLNKPDT-UHFFFAOYSA-N
MW515.64 g/mol
LogP4.36
Rot. Bonds6

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

3-(1H-indol-5-yl)-1-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 177375608) has the molecular formula C27H29N7O2S and a molecular weight of 515.64 g/mol. Its IUPAC name is 3-(1H-indol-5-yl)-1-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(1H-indol-5-yl)-1-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID177375608
Molecular FormulaC27H29N7O2S
Molecular Weight515.64 g/mol
Exact Mass515.21
IUPAC Name3-(1H-indol-5-yl)-1-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(S(=O)(=O)N2CCC(CCn3nc(-c4ccc5[nH]ccc5c4)c4c(N)ncnc43)CC2)cc1
InChIInChI=1S/C27H29N7O2S/c1-18-2-5-22(6-3-18)37(35,36)33-13-9-19(10-14-33)11-15-34-27-24(26(28)30-17-31-27)25(32-34)21-4-7-23-20(16-21)8-12-29-23/h2-8,12,16-17,19,29H,9-11,13-15H2,1H3,(H2,28,30,31)
InChIKeyNNMHBDJBLNKPDT-UHFFFAOYSA-N
XLogP4.36
TPSA122.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.64
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[2-[4-amino-3-(6-methyl-1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone
CID 177375622
1-[4-[2-[4-amino-3-(1-methylindol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone
CID 177375618
N-[3-[1-[2-(1-acetylpiperidin-4-yl)ethyl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide
CID 177375651
3-[6-(2-methoxyethoxy)naphthalen-2-yl]-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 122442416
N-[2-[4-amino-3-(1H-indol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-N-phenylprop-2-enamide
CID 140740877
(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962425
1-(4-methylphenyl)sulfonyl-4-(3-piperidin-4-ylpropyl)piperidine
CID 70037679
1-[4-[5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]propan-1-one
CID 167297547
3-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxypropanamide
CID 164627087
1-(4-methylphenyl)sulfonyl-4-prop-1-enylpiperidine
CID 134861906
5-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxypentanamide
CID 164622255
1-methyl-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 58269223

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-5-yl)-1-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(1H-indol-5-yl)-1-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 177375608) is 3-(1H-indol-5-yl)-1-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(1H-indol-5-yl)-1-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(1H-indol-5-yl)-1-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(S(=O)(=O)N2CCC(CCn3nc(-c4ccc5[nH]ccc5c4)c4c(N)ncnc43)CC2)cc1.
What is the InChIKey of 3-(1H-indol-5-yl)-1-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is NNMHBDJBLNKPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O2S/c1-18-2-5-22(6-3-18)37(35,36)33-13-9-19(10-14-33)11-15-34-27-24(26(28)30-17-31-27)25(32-34)21-4-7-23-20(16-21)8-12-29-23/h2-8,12,16-17,19,29H,9-11,13-15H2,1H3,(H2,28,30,31).
What are the key properties of 3-(1H-indol-5-yl)-1-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
3-(1H-indol-5-yl)-1-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 515.64 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-5-yl)-1-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 177375608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).