4-[5-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]sulfonylpentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C40H40N8O8S — CID 146869009

IUPAC4-[5-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]sulfonylpentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(S(=O)(=O)CCCCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C40H40N8O8S/c41-36-34-35(25-14-16-28(17-15-25)56-27-10-3-1-4-11-27)45-48(37(34)43-24-42-36)26-9-8-20-46(23-26)57(53,54)22-6-2-5-21-55-31-13-7-12-29-33(31)40(52)47(39(29)51)30-18-19-32(49)44-38(30)50/h1,3-4,7,10-17,24,26,30H,2,5-6,8-9,18-23H2,(H2,41,42,43)(H,44,49,50)
InChIKeySNLQKQZHZQQQDD-UHFFFAOYSA-N
MW792.88 g/mol
LogP4.49
Rot. Bonds13

About 4-[5-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]sulfonylpentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[5-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]sulfonylpentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 146869009) has the molecular formula C40H40N8O8S and a molecular weight of 792.88 g/mol. Its IUPAC name is 4-[5-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]sulfonylpentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[5-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]sulfonylpentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID146869009
Molecular FormulaC40H40N8O8S
Molecular Weight792.88 g/mol
Exact Mass792.27
IUPAC Name4-[5-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]sulfonylpentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(S(=O)(=O)CCCCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C40H40N8O8S/c41-36-34-35(25-14-16-28(17-15-25)56-27-10-3-1-4-11-27)45-48(37(34)43-24-42-36)26-9-8-20-46(23-26)57(53,54)22-6-2-5-21-55-31-13-7-12-29-33(31)40(52)47(39(29)51)30-18-19-32(49)44-38(30)50/h1,3-4,7,10-17,24,26,30H,2,5-6,8-9,18-23H2,(H2,41,42,43)(H,44,49,50)
InChIKeySNLQKQZHZQQQDD-UHFFFAOYSA-N
XLogP4.49
TPSA209.01 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.88
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]sulfonylpentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[5-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]sulfonylpentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 146869009) is 4-[5-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]sulfonylpentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[5-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]sulfonylpentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[5-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]sulfonylpentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(S(=O)(=O)CCCCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1.
What is the InChIKey of 4-[5-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]sulfonylpentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is SNLQKQZHZQQQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N8O8S/c41-36-34-35(25-14-16-28(17-15-25)56-27-10-3-1-4-11-27)45-48(37(34)43-24-42-36)26-9-8-20-46(23-26)57(53,54)22-6-2-5-21-55-31-13-7-12-29-33(31)40(52)47(39(29)51)30-18-19-32(49)44-38(30)50/h1,3-4,7,10-17,24,26,30H,2,5-6,8-9,18-23H2,(H2,41,42,43)(H,44,49,50).
What are the key properties of 4-[5-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]sulfonylpentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[5-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]sulfonylpentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 792.88 g/mol, XLogP of 4.49, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]sulfonylpentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 146869009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).