6-[[[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 168870725

IUPAC6-[[[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(Cc1cc(Br)c2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)C1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C5CCCC5)c4n3)cc2)CC1
InChIInChI=1S/C42H43BrN10O4/c1-50(24-25-21-31-36(32(43)22-25)40(57)53(39(31)56)34-15-16-35(54)48-38(34)55)28-17-19-51(20-18-28)29-13-11-27(12-14-29)45-41-44-23-33-37(49-41)52(30-9-5-6-10-30)42(47-33)46-26-7-3-2-4-8-26/h2-4,7-8,11-14,21-23,28,30,34H,5-6,9-10,15-20,24H2,1H3,(H,46,47)(H,44,45,49)(H,48,54,55)
InChIKeyXZPOUFAAYSELHN-UHFFFAOYSA-N
MW831.78 g/mol
LogP6.69
Rot. Bonds10

About 6-[[[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

6-[[[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 168870725) has the molecular formula C42H43BrN10O4 and a molecular weight of 831.78 g/mol. Its IUPAC name is 6-[[[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 Name6-[[[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 CID168870725
Molecular FormulaC42H43BrN10O4
Molecular Weight831.78 g/mol
Exact Mass830.27
IUPAC Name6-[[[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(Cc1cc(Br)c2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)C1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C5CCCC5)c4n3)cc2)CC1
InChIInChI=1S/C42H43BrN10O4/c1-50(24-25-21-31-36(32(43)22-25)40(57)53(39(31)56)34-15-16-35(54)48-38(34)55)28-17-19-51(20-18-28)29-13-11-27(12-14-29)45-41-44-23-33-37(49-41)52(30-9-5-6-10-30)42(47-33)46-26-7-3-2-4-8-26/h2-4,7-8,11-14,21-23,28,30,34H,5-6,9-10,15-20,24H2,1H3,(H,46,47)(H,44,45,49)(H,48,54,55)
InChIKeyXZPOUFAAYSELHN-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 6-[[[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

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Frequently Asked Questions

What is the IUPAC name of 6-[[[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 6-[[[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 168870725) is 6-[[[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 6-[[[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 6-[[[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(Cc1cc(Br)c2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)C1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C5CCCC5)c4n3)cc2)CC1.
What is the InChIKey of 6-[[[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 XZPOUFAAYSELHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43BrN10O4/c1-50(24-25-21-31-36(32(43)22-25)40(57)53(39(31)56)34-15-16-35(54)48-38(34)55)28-17-19-51(20-18-28)29-13-11-27(12-14-29)45-41-44-23-33-37(49-41)52(30-9-5-6-10-30)42(47-33)46-26-7-3-2-4-8-26/h2-4,7-8,11-14,21-23,28,30,34H,5-6,9-10,15-20,24H2,1H3,(H,46,47)(H,44,45,49)(H,48,54,55).
What are the key properties of 6-[[[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?
6-[[[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 6-[[[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 168870725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).