3-[5-[4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione

C41H42FN9O3 — CID 175880270

About 3-[5-[4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione

3-[5-[4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 175880270) has the molecular formula C41H42FN9O3 and a molecular weight of 735.89 g/mol. Its IUPAC name is 3-[5-[4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 175880270
• Molecular Formula: C41H42FN9O3
• Molecular Weight: 735.89 g/mol
• Exact Mass: 735.39
• IUPAC Name: 3-[5-[4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione
• SMILES: [2H]C1([2H])N(CC2CCC(n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)C([2H])([2H])C([2H])([2H])N(c2cc3cn(C4CCC(=O)NC4=O)cc3cc2F)C1([2H])[2H]
• InChI: InChI=1S/C41H42FN9O3/c42-33-20-28-23-50(34-14-15-36(52)46-41(34)53)24-29(28)21-35(33)49-18-16-48(17-19-49)22-26-6-10-30(11-7-26)51-40-37(39(43)44-25-45-40)38(47-51)27-8-12-32(13-9-27)54-31-4-2-1-3-5-31/h1-5,8-9,12-13,20-21,23-26,30,34H,6-7,10-11,14-19,22H2,(H2,43,44,45)(H,46,52,53)/i16D2,17D2,18D2,19D2
• InChIKey: OZTMLJRRRWIAOX-JEPDINIXSA-N
• XLogP: 6.49
• TPSA: 136.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	735.89
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione (CID 175880270) is 3-[5-[4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione is [2H]C1([2H])N(CC2CCC(n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)C([2H])([2H])C([2H])([2H])N(c2cc3cn(C4CCC(=O)NC4=O)cc3cc2F)C1([2H])[2H].

What is the InChIKey of 3-[5-[4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione?

The InChIKey is OZTMLJRRRWIAOX-JEPDINIXSA-N. The full InChI is InChI=1S/C41H42FN9O3/c42-33-20-28-23-50(34-14-15-36(52)46-41(34)53)24-29(28)21-35(33)49-18-16-48(17-19-49)22-26-6-10-30(11-7-26)51-40-37(39(43)44-25-45-40)38(47-51)27-8-12-32(13-9-27)54-31-4-2-1-3-5-31/h1-5,8-9,12-13,20-21,23-26,30,34H,6-7,10-11,14-19,22H2,(H2,43,44,45)(H,46,52,53)/i16D2,17D2,18D2,19D2.

What are the key properties of 3-[5-[4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione?

3-[5-[4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 735.89 g/mol, XLogP of 6.49, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175880270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).