8-N-(4-bromo-2-fluorophenyl)-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine

C27H30BrFN8 — CID 54761134

IUPAC8-N-(4-bromo-2-fluorophenyl)-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine
SMILESCN1CCN(c2ccc(Nc3ncc4nc(Nc5ccc(Br)cc5F)n(C5CCCC5)c4n3)cc2)CC1
InChIInChI=1S/C27H30BrFN8/c1-35-12-14-36(15-13-35)20-9-7-19(8-10-20)31-26-30-17-24-25(34-26)37(21-4-2-3-5-21)27(33-24)32-23-11-6-18(28)16-22(23)29/h6-11,16-17,21H,2-5,12-15H2,1H3,(H,32,33)(H,30,31,34)
InChIKeyGVZBXXCSWXSGHS-UHFFFAOYSA-N
MW565.50 g/mol
LogP6.08
Rot. Bonds6

About 8-N-(4-bromo-2-fluorophenyl)-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine

8-N-(4-bromo-2-fluorophenyl)-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine (PubChem CID 54761134) has the molecular formula C27H30BrFN8 and a molecular weight of 565.50 g/mol. Its IUPAC name is 8-N-(4-bromo-2-fluorophenyl)-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine.

Molecular Properties

Compound Name8-N-(4-bromo-2-fluorophenyl)-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine
PubChem CID54761134
Molecular FormulaC27H30BrFN8
Molecular Weight565.50 g/mol
Exact Mass564.18
IUPAC Name8-N-(4-bromo-2-fluorophenyl)-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine
SMILESCN1CCN(c2ccc(Nc3ncc4nc(Nc5ccc(Br)cc5F)n(C5CCCC5)c4n3)cc2)CC1
InChIInChI=1S/C27H30BrFN8/c1-35-12-14-36(15-13-35)20-9-7-19(8-10-20)31-26-30-17-24-25(34-26)37(21-4-2-3-5-21)27(33-24)32-23-11-6-18(28)16-22(23)29/h6-11,16-17,21H,2-5,12-15H2,1H3,(H,32,33)(H,30,31,34)
InChIKeyGVZBXXCSWXSGHS-UHFFFAOYSA-N
XLogP6.08
TPSA74.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.50
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-N-(4-bromo-2-fluorophenyl)-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine with MolForge

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

Launch Full Analysis

Related Compounds

9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-fluorophenyl)purine-2,8-diamine;methane
CID 159515846
N-[9-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]purin-8-yl]-3-hydroxybenzamide
CID 174783982
9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(3-methylphenyl)purine-2,8-diamine
CID 67574383
9-cyclopentyl-8-N-(3-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine;9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-(3-nitrophenyl)purine-2,8-diamine
CID 157163357
4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]phenol
CID 59383919
8-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine
CID 155058914
2-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-N-methylacetamide
CID 162656444
9-cyclopentyl-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-pyridin-3-ylpurine-2,8-diamine
CID 54760771
9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-methylpropyl)purine-2,8-diamine;methane
CID 158512271
8-cyclopentyl-6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 134135542
4-[[9-cyclopentyl-8-(pyridin-3-ylamino)purin-2-yl]amino]-N-(4-methylpiperazin-1-yl)benzamide
CID 54760772
8-cyclohexyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-5-one
CID 91144575

Frequently Asked Questions

What is the IUPAC name of 8-N-(4-bromo-2-fluorophenyl)-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine?
The IUPAC name of 8-N-(4-bromo-2-fluorophenyl)-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine (CID 54761134) is 8-N-(4-bromo-2-fluorophenyl)-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine.
What is the SMILES notation for 8-N-(4-bromo-2-fluorophenyl)-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine?
The canonical SMILES for 8-N-(4-bromo-2-fluorophenyl)-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine is CN1CCN(c2ccc(Nc3ncc4nc(Nc5ccc(Br)cc5F)n(C5CCCC5)c4n3)cc2)CC1.
What is the InChIKey of 8-N-(4-bromo-2-fluorophenyl)-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine?
The InChIKey is GVZBXXCSWXSGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrFN8/c1-35-12-14-36(15-13-35)20-9-7-19(8-10-20)31-26-30-17-24-25(34-26)37(21-4-2-3-5-21)27(33-24)32-23-11-6-18(28)16-22(23)29/h6-11,16-17,21H,2-5,12-15H2,1H3,(H,32,33)(H,30,31,34).
What are the key properties of 8-N-(4-bromo-2-fluorophenyl)-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine?
8-N-(4-bromo-2-fluorophenyl)-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine has a molecular weight of 565.50 g/mol, XLogP of 6.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(4-bromo-2-fluorophenyl)-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine is sourced from PubChem (CID 54761134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).