5-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]azetidin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoroisoindole-1,3-dione

C43H43FN10O5 — CID 170161207

About 5-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]azetidin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoroisoindole-1,3-dione

5-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]azetidin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoroisoindole-1,3-dione (PubChem CID 170161207) has the molecular formula C43H43FN10O5 and a molecular weight of 798.88 g/mol. Its IUPAC name is 5-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]azetidin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]azetidin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoroisoindole-1,3-dione
• PubChem CID: 170161207
• Molecular Formula: C43H43FN10O5
• Molecular Weight: 798.88 g/mol
• Exact Mass: 798.34
• IUPAC Name: 5-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]azetidin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoroisoindole-1,3-dione
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCC(N2CCN(C3CN(c4cc5c(cc4F)C(=O)N([C@H]4CCC(=O)NC4=O)C5=O)C3)CC2)CC1
• InChI: InChI=1S/C43H43FN10O5/c44-33-20-31-32(43(58)53(42(31)57)34-14-15-36(55)48-41(34)56)21-35(33)52-22-28(23-52)51-18-16-50(17-19-51)26-8-10-27(11-9-26)54-40-37(39(45)46-24-47-40)38(49-54)25-6-12-30(13-7-25)59-29-4-2-1-3-5-29/h1-7,12-13,20-21,24,26-28,34H,8-11,14-19,22-23H2,(H2,45,46,47)(H,48,55,56)/t26?,27?,34-/m0/s1
• InChIKey: NTFGWRNMFUMBCX-ZKMANVEGSA-N
• XLogP: 4.40
• TPSA: 172.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.88
LogP ≤ 5	4.40
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-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]azetidin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoroisoindole-1,3-dione?

The IUPAC name of 5-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]azetidin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoroisoindole-1,3-dione (CID 170161207) is 5-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]azetidin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoroisoindole-1,3-dione.

What is the SMILES notation for 5-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]azetidin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoroisoindole-1,3-dione?

The canonical SMILES for 5-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]azetidin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoroisoindole-1,3-dione is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCC(N2CCN(C3CN(c4cc5c(cc4F)C(=O)N([C@H]4CCC(=O)NC4=O)C5=O)C3)CC2)CC1.

What is the InChIKey of 5-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]azetidin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoroisoindole-1,3-dione?

The InChIKey is NTFGWRNMFUMBCX-ZKMANVEGSA-N. The full InChI is InChI=1S/C43H43FN10O5/c44-33-20-31-32(43(58)53(42(31)57)34-14-15-36(55)48-41(34)56)21-35(33)52-22-28(23-52)51-18-16-50(17-19-51)26-8-10-27(11-9-26)54-40-37(39(45)46-24-47-40)38(49-54)25-6-12-30(13-7-25)59-29-4-2-1-3-5-29/h1-7,12-13,20-21,24,26-28,34H,8-11,14-19,22-23H2,(H2,45,46,47)(H,48,55,56)/t26?,27?,34-/m0/s1.

What are the key properties of 5-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]azetidin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoroisoindole-1,3-dione?

5-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]azetidin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoroisoindole-1,3-dione has a molecular weight of 798.88 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]azetidin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoroisoindole-1,3-dione is sourced from PubChem (CID 170161207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).