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

C27H29N7O3S — CID 177375615

IUPAC3-(1H-indol-5-yl)-1-[2-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(S(=O)(=O)N2CCC(CCn3nc(-c4ccc5[nH]ccc5c4)c4c(N)ncnc43)CC2)cc1
InChIInChI=1S/C27H29N7O3S/c1-37-21-3-5-22(6-4-21)38(35,36)33-13-9-18(10-14-33)11-15-34-27-24(26(28)30-17-31-27)25(32-34)20-2-7-23-19(16-20)8-12-29-23/h2-8,12,16-18,29H,9-11,13-15H2,1H3,(H2,28,30,31)
InChIKeyYPEGJTRVZVZFBI-UHFFFAOYSA-N
MW531.64 g/mol
LogP4.06
Rot. Bonds7

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

3-(1H-indol-5-yl)-1-[2-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 177375615) has the molecular formula C27H29N7O3S and a molecular weight of 531.64 g/mol. Its IUPAC name is 3-(1H-indol-5-yl)-1-[2-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(1H-indol-5-yl)-1-[2-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID177375615
Molecular FormulaC27H29N7O3S
Molecular Weight531.64 g/mol
Exact Mass531.21
IUPAC Name3-(1H-indol-5-yl)-1-[2-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(S(=O)(=O)N2CCC(CCn3nc(-c4ccc5[nH]ccc5c4)c4c(N)ncnc43)CC2)cc1
InChIInChI=1S/C27H29N7O3S/c1-37-21-3-5-22(6-4-21)38(35,36)33-13-9-18(10-14-33)11-15-34-27-24(26(28)30-17-31-27)25(32-34)20-2-7-23-19(16-20)8-12-29-23/h2-8,12,16-18,29H,9-11,13-15H2,1H3,(H2,28,30,31)
InChIKeyYPEGJTRVZVZFBI-UHFFFAOYSA-N
XLogP4.06
TPSA132.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-5-yl)-1-[2-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(1H-indol-5-yl)-1-[2-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 177375615) is 3-(1H-indol-5-yl)-1-[2-[1-(4-methoxyphenyl)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-methoxyphenyl)sulfonylpiperidin-4-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(1H-indol-5-yl)-1-[2-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine is COc1ccc(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-methoxyphenyl)sulfonylpiperidin-4-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is YPEGJTRVZVZFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3S/c1-37-21-3-5-22(6-4-21)38(35,36)33-13-9-18(10-14-33)11-15-34-27-24(26(28)30-17-31-27)25(32-34)20-2-7-23-19(16-20)8-12-29-23/h2-8,12,16-18,29H,9-11,13-15H2,1H3,(H2,28,30,31).
What are the key properties of 3-(1H-indol-5-yl)-1-[2-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
3-(1H-indol-5-yl)-1-[2-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 531.64 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-5-yl)-1-[2-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 177375615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).