5-[[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]methyl]-6-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C40H39BrN10O4 — CID 168871622

About 5-[[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]methyl]-6-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]methyl]-6-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 168871622) has the molecular formula C40H39BrN10O4 and a molecular weight of 803.72 g/mol. Its IUPAC name is 5-[[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]methyl]-6-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]methyl]-6-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 168871622
• Molecular Formula: C40H39BrN10O4
• Molecular Weight: 803.72 g/mol
• Exact Mass: 802.23
• IUPAC Name: 5-[[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]methyl]-6-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cc(Br)c(CN4CCN(c5ccc(Nc6ncc7nc(Nc8ccccc8)n(C8CCCC8)c7n6)cc5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C40H39BrN10O4/c41-31-21-30-29(37(54)51(38(30)55)33-14-15-34(52)46-36(33)53)20-24(31)23-48-16-18-49(19-17-48)27-12-10-26(11-13-27)43-39-42-22-32-35(47-39)50(28-8-4-5-9-28)40(45-32)44-25-6-2-1-3-7-25/h1-3,6-7,10-13,20-22,28,33H,4-5,8-9,14-19,23H2,(H,44,45)(H,42,43,47)(H,46,52,53)
• InChIKey: SEKWSLZBOVUCEC-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 157.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.72
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]methyl]-6-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]methyl]-6-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 168871622) is 5-[[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]methyl]-6-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]methyl]-6-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]methyl]-6-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cc(Br)c(CN4CCN(c5ccc(Nc6ncc7nc(Nc8ccccc8)n(C8CCCC8)c7n6)cc5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 5-[[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]methyl]-6-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is SEKWSLZBOVUCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39BrN10O4/c41-31-21-30-29(37(54)51(38(30)55)33-14-15-34(52)46-36(33)53)20-24(31)23-48-16-18-49(19-17-48)27-12-10-26(11-13-27)43-39-42-22-32-35(47-39)50(28-8-4-5-9-28)40(45-32)44-25-6-2-1-3-7-25/h1-3,6-7,10-13,20-22,28,33H,4-5,8-9,14-19,23H2,(H,44,45)(H,42,43,47)(H,46,52,53).

What are the key properties of 5-[[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]methyl]-6-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]methyl]-6-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 803.72 g/mol, XLogP of 5.91, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]methyl]-6-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 168871622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).