5-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C44H44N10O6 — CID 155677825

About 5-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 155677825) has the molecular formula C44H44N10O6 and a molecular weight of 808.90 g/mol. Its IUPAC name is 5-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 155677825
• Molecular Formula: C44H44N10O6
• Molecular Weight: 808.90 g/mol
• Exact Mass: 808.34
• IUPAC Name: 5-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(C(=O)CN2CC3(CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C2)CC1
• InChI: InChI=1S/C44H44N10O6/c45-39-37-38(27-6-9-31(10-7-27)60-30-4-2-1-3-5-30)49-54(40(37)47-26-46-39)28-14-18-52(19-15-28)36(56)23-50-24-44(25-50)16-20-51(21-17-44)29-8-11-32-33(22-29)43(59)53(42(32)58)34-12-13-35(55)48-41(34)57/h1-11,22,26,28,34H,12-21,23-25H2,(H2,45,46,47)(H,48,55,57)
• InChIKey: UDBSZODDJCYJRE-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 189.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.90
LogP ≤ 5	4.03
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-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 155677825) is 5-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(C(=O)CN2CC3(CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C2)CC1.

What is the InChIKey of 5-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is UDBSZODDJCYJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N10O6/c45-39-37-38(27-6-9-31(10-7-27)60-30-4-2-1-3-5-30)49-54(40(37)47-26-46-39)28-14-18-52(19-15-28)36(56)23-50-24-44(25-50)16-20-51(21-17-44)29-8-11-32-33(22-29)43(59)53(42(32)58)34-12-13-35(55)48-41(34)57/h1-11,22,26,28,34H,12-21,23-25H2,(H2,45,46,47)(H,48,55,57).

What are the key properties of 5-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 808.90 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 155677825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).