4-[5-[(3S)-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 154956726

About 4-[5-[(3S)-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-[(3S)-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 154956726) has the molecular formula C40H40N8O8S and a molecular weight of 792.88 g/mol. Its IUPAC name is 4-[5-[(3S)-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 Name: 4-[5-[(3S)-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: 154956726
• Molecular Formula: C40H40N8O8S
• Molecular Weight: 792.88 g/mol
• Exact Mass: 792.27
• IUPAC Name: 4-[5-[(3S)-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
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@H]1CCCN(S(=O)(=O)CCCCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
• InChI: 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)/t26-,30?/m0/s1
• InChIKey: SNLQKQZHZQQQDD-PKMDPOOCSA-N
• XLogP: 4.49
• TPSA: 209.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.88
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3S)-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-[(3S)-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 154956726) is 4-[5-[(3S)-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-[(3S)-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-[(3S)-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)nn2[C@H]1CCCN(S(=O)(=O)CCCCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1.

What is the InChIKey of 4-[5-[(3S)-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-PKMDPOOCSA-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)/t26-,30?/m0/s1.

What are the key properties of 4-[5-[(3S)-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-[(3S)-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-[(3S)-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 154956726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).