3-[5-[(1S,4S)-5-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C42H45N9O3 — CID 175880246

About 3-[5-[(1S,4S)-5-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

3-[5-[(1S,4S)-5-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 175880246) has the molecular formula C42H45N9O3 and a molecular weight of 723.88 g/mol. Its IUPAC name is 3-[5-[(1S,4S)-5-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[(1S,4S)-5-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 175880246
• Molecular Formula: C42H45N9O3
• Molecular Weight: 723.88 g/mol
• Exact Mass: 723.36
• IUPAC Name: 3-[5-[(1S,4S)-5-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCC(CN2C[C@@H]3C[C@H]2CN3c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3)CC1
• InChI: InChI=1S/C42H45N9O3/c43-40-38-39(27-9-14-35(15-10-27)54-34-4-2-1-3-5-34)47-51(41(38)45-25-44-40)30-11-6-26(7-12-30)20-48-23-33-19-32(48)24-50(33)31-13-8-28-21-49(22-29(28)18-31)36-16-17-37(52)46-42(36)53/h1-5,8-10,13-15,18,25-26,30,32-33,36H,6-7,11-12,16-17,19-24H2,(H2,43,44,45)(H,46,52,53)/t26?,30?,32-,33-,36?/m0/s1
• InChIKey: AIZOLVQFPXHCMR-WGPONQOCSA-N
• XLogP: 5.68
• TPSA: 134.74 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	723.88
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1S,4S)-5-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[(1S,4S)-5-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 175880246) is 3-[5-[(1S,4S)-5-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[(1S,4S)-5-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[(1S,4S)-5-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCC(CN2C[C@@H]3C[C@H]2CN3c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3)CC1.

What is the InChIKey of 3-[5-[(1S,4S)-5-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The InChIKey is AIZOLVQFPXHCMR-WGPONQOCSA-N. The full InChI is InChI=1S/C42H45N9O3/c43-40-38-39(27-9-14-35(15-10-27)54-34-4-2-1-3-5-34)47-51(41(38)45-25-44-40)30-11-6-26(7-12-30)20-48-23-33-19-32(48)24-50(33)31-13-8-28-21-49(22-29(28)18-31)36-16-17-37(52)46-42(36)53/h1-5,8-10,13-15,18,25-26,30,32-33,36H,6-7,11-12,16-17,19-24H2,(H2,43,44,45)(H,46,52,53)/t26?,30?,32-,33-,36?/m0/s1.

What are the key properties of 3-[5-[(1S,4S)-5-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

3-[5-[(1S,4S)-5-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 723.88 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(1S,4S)-5-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175880246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).