8-bromo-2-N-(3-phenylpropyl)-9-propylpurine-2,6-diamine

C17H21BrN6 — CID 18440528

IUPAC8-bromo-2-N-(3-phenylpropyl)-9-propylpurine-2,6-diamine
SMILESCCCn1c(Br)nc2c(N)nc(NCCCc3ccccc3)nc21
InChIInChI=1S/C17H21BrN6/c1-2-11-24-15-13(21-16(24)18)14(19)22-17(23-15)20-10-6-9-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3,(H3,19,20,22,23)
InChIKeyGTYFGLCBNPFEEH-UHFFFAOYSA-N
MW389.30 g/mol
LogP3.63
Rot. Bonds7

About 8-bromo-2-N-(3-phenylpropyl)-9-propylpurine-2,6-diamine

8-bromo-2-N-(3-phenylpropyl)-9-propylpurine-2,6-diamine (PubChem CID 18440528) has the molecular formula C17H21BrN6 and a molecular weight of 389.30 g/mol. Its IUPAC name is 8-bromo-2-N-(3-phenylpropyl)-9-propylpurine-2,6-diamine.

Molecular Properties

Compound Name8-bromo-2-N-(3-phenylpropyl)-9-propylpurine-2,6-diamine
PubChem CID18440528
Molecular FormulaC17H21BrN6
Molecular Weight389.30 g/mol
Exact Mass388.10
IUPAC Name8-bromo-2-N-(3-phenylpropyl)-9-propylpurine-2,6-diamine
SMILESCCCn1c(Br)nc2c(N)nc(NCCCc3ccccc3)nc21
InChIInChI=1S/C17H21BrN6/c1-2-11-24-15-13(21-16(24)18)14(19)22-17(23-15)20-10-6-9-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3,(H3,19,20,22,23)
InChIKeyGTYFGLCBNPFEEH-UHFFFAOYSA-N
XLogP3.63
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Benzylaminopurine
CID 62389
Roscovitine
CID 160355
Olomoucine
CID 4592
6-benzylamino-9-(2-tetrahydropyranyl)-9H-purine
CID 16834
9-(2-phenylethyl)-9H-purin-6-amine
CID 309375
2-(1-Ethyl-2-hydroxyethylamino)-6-benzylamino-9-isopropylpurine
CID 5097
N-(2-phenylethyl)-9H-purin-6-amine
CID 756669
8-isopropyl-2,6-diphenyl-9H-purine
CID 11536936
2-[Trans-(4-Aminocyclohexyl)Amino]-6-(Benzyl-Amino)-9-Cyclopentylpurine
CID 3543
Bohemine
CID 2422
N6-Benzyl-9H-purine-2,6-diamine
CID 16409607
9-(Phenylmethyl)-9H-purin-6-amine
CID 20262

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-N-(3-phenylpropyl)-9-propylpurine-2,6-diamine?
The IUPAC name of 8-bromo-2-N-(3-phenylpropyl)-9-propylpurine-2,6-diamine (CID 18440528) is 8-bromo-2-N-(3-phenylpropyl)-9-propylpurine-2,6-diamine.
What is the SMILES notation for 8-bromo-2-N-(3-phenylpropyl)-9-propylpurine-2,6-diamine?
The canonical SMILES for 8-bromo-2-N-(3-phenylpropyl)-9-propylpurine-2,6-diamine is CCCn1c(Br)nc2c(N)nc(NCCCc3ccccc3)nc21.
What is the InChIKey of 8-bromo-2-N-(3-phenylpropyl)-9-propylpurine-2,6-diamine?
The InChIKey is GTYFGLCBNPFEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN6/c1-2-11-24-15-13(21-16(24)18)14(19)22-17(23-15)20-10-6-9-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3,(H3,19,20,22,23).
What are the key properties of 8-bromo-2-N-(3-phenylpropyl)-9-propylpurine-2,6-diamine?
8-bromo-2-N-(3-phenylpropyl)-9-propylpurine-2,6-diamine has a molecular weight of 389.30 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-N-(3-phenylpropyl)-9-propylpurine-2,6-diamine is sourced from PubChem (CID 18440528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).