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

C42H43BrN10O4 — CID 168872077

IUPAC5-[[[1-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperidin-4-yl]-methylamino]methyl]-4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCN(Cc1ccc2c(c1Br)C(=O)N(C1CCC(=O)NC1=O)C2=O)C1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C5CCCC5)c4n3)cc2)CC1
InChIInChI=1S/C42H43BrN10O4/c1-50(24-25-11-16-31-35(36(25)43)40(57)53(39(31)56)33-17-18-34(54)48-38(33)55)28-19-21-51(22-20-28)29-14-12-27(13-15-29)45-41-44-23-32-37(49-41)52(30-9-5-6-10-30)42(47-32)46-26-7-3-2-4-8-26/h2-4,7-8,11-16,23,28,30,33H,5-6,9-10,17-22,24H2,1H3,(H,46,47)(H,44,45,49)(H,48,54,55)
InChIKeyCLNQINYPLKNRPZ-UHFFFAOYSA-N
MW831.78 g/mol
LogP6.69
Rot. Bonds10

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

5-[[[1-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperidin-4-yl]-methylamino]methyl]-4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 168872077) has the molecular formula C42H43BrN10O4 and a molecular weight of 831.78 g/mol. Its IUPAC name is 5-[[[1-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperidin-4-yl]-methylamino]methyl]-4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[[1-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperidin-4-yl]-methylamino]methyl]-4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID168872077
Molecular FormulaC42H43BrN10O4
Molecular Weight831.78 g/mol
Exact Mass830.27
IUPAC Name5-[[[1-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperidin-4-yl]-methylamino]methyl]-4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCN(Cc1ccc2c(c1Br)C(=O)N(C1CCC(=O)NC1=O)C2=O)C1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C5CCCC5)c4n3)cc2)CC1
InChIInChI=1S/C42H43BrN10O4/c1-50(24-25-11-16-31-35(36(25)43)40(57)53(39(31)56)33-17-18-34(54)48-38(33)55)28-19-21-51(22-20-28)29-14-12-27(13-15-29)45-41-44-23-32-37(49-41)52(30-9-5-6-10-30)42(47-32)46-26-7-3-2-4-8-26/h2-4,7-8,11-16,23,28,30,33H,5-6,9-10,17-22,24H2,1H3,(H,46,47)(H,44,45,49)(H,48,54,55)
InChIKeyCLNQINYPLKNRPZ-UHFFFAOYSA-N
XLogP6.69
TPSA157.69 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.78
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[[1-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperidin-4-yl]-methylamino]methyl]-4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[[[1-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperidin-4-yl]-methylamino]methyl]-4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 168872077) is 5-[[[1-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperidin-4-yl]-methylamino]methyl]-4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[[[1-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperidin-4-yl]-methylamino]methyl]-4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[[[1-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperidin-4-yl]-methylamino]methyl]-4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CN(Cc1ccc2c(c1Br)C(=O)N(C1CCC(=O)NC1=O)C2=O)C1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C5CCCC5)c4n3)cc2)CC1.
What is the InChIKey of 5-[[[1-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperidin-4-yl]-methylamino]methyl]-4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is CLNQINYPLKNRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43BrN10O4/c1-50(24-25-11-16-31-35(36(25)43)40(57)53(39(31)56)33-17-18-34(54)48-38(33)55)28-19-21-51(22-20-28)29-14-12-27(13-15-29)45-41-44-23-32-37(49-41)52(30-9-5-6-10-30)42(47-32)46-26-7-3-2-4-8-26/h2-4,7-8,11-16,23,28,30,33H,5-6,9-10,17-22,24H2,1H3,(H,46,47)(H,44,45,49)(H,48,54,55).
What are the key properties of 5-[[[1-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperidin-4-yl]-methylamino]methyl]-4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[[[1-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperidin-4-yl]-methylamino]methyl]-4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 831.78 g/mol, XLogP of 6.69, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[1-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperidin-4-yl]-methylamino]methyl]-4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 168872077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).