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

C42H43N9O5S — CID 167480162

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

5-[[1-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]pyrrolidin-3-yl]methylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167480162) has the molecular formula C42H43N9O5S and a molecular weight of 785.93 g/mol. Its IUPAC name is 5-[[1-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]pyrrolidin-3-yl]methylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[[1-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]pyrrolidin-3-yl]methylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 167480162
• Molecular Formula: C42H43N9O5S
• Molecular Weight: 785.93 g/mol
• Exact Mass: 785.31
• IUPAC Name: 5-[[1-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]pyrrolidin-3-yl]methylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(CCN2CCC(CSc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)CC1
• InChI: InChI=1S/C42H43N9O5S/c43-38-36-37(27-6-8-30(9-7-27)56-29-4-2-1-3-5-29)47-51(39(36)45-25-44-38)28-15-18-48(19-16-28)20-21-49-17-14-26(23-49)24-57-31-10-11-32-33(22-31)42(55)50(41(32)54)34-12-13-35(52)46-40(34)53/h1-11,22,25-26,28,34H,12-21,23-24H2,(H2,43,44,45)(H,46,52,53)
• InChIKey: CQCDMZRPPFNKEK-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 168.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.93
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]pyrrolidin-3-yl]methylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[[1-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]pyrrolidin-3-yl]methylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167480162) is 5-[[1-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]pyrrolidin-3-yl]methylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[[1-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]pyrrolidin-3-yl]methylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[[1-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]pyrrolidin-3-yl]methylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(CCN2CCC(CSc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)CC1.

What is the InChIKey of 5-[[1-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]pyrrolidin-3-yl]methylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is CQCDMZRPPFNKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43N9O5S/c43-38-36-37(27-6-8-30(9-7-27)56-29-4-2-1-3-5-29)47-51(39(36)45-25-44-38)28-15-18-48(19-16-28)20-21-49-17-14-26(23-49)24-57-31-10-11-32-33(22-31)42(55)50(41(32)54)34-12-13-35(52)46-40(34)53/h1-11,22,25-26,28,34H,12-21,23-24H2,(H2,43,44,45)(H,46,52,53).

What are the key properties of 5-[[1-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]pyrrolidin-3-yl]methylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[[1-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]pyrrolidin-3-yl]methylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 785.93 g/mol, XLogP of 5.02, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]pyrrolidin-3-yl]methylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167480162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).