9-benzyl-8-bromo-2-N-pentylpurine-2,6-diamine

C17H21BrN6 — CID 18332813

IUPAC9-benzyl-8-bromo-2-N-pentylpurine-2,6-diamine
SMILESCCCCCNc1nc(N)c2nc(Br)n(Cc3ccccc3)c2n1
InChIInChI=1S/C17H21BrN6/c1-2-3-7-10-20-17-22-14(19)13-15(23-17)24(16(18)21-13)11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3,(H3,19,20,22,23)
InChIKeyPGCKOUKOVMTWDV-UHFFFAOYSA-N
MW389.30 g/mol
LogP3.82
Rot. Bonds7

About 9-benzyl-8-bromo-2-N-pentylpurine-2,6-diamine

9-benzyl-8-bromo-2-N-pentylpurine-2,6-diamine (PubChem CID 18332813) has the molecular formula C17H21BrN6 and a molecular weight of 389.30 g/mol. Its IUPAC name is 9-benzyl-8-bromo-2-N-pentylpurine-2,6-diamine.

Molecular Properties

Compound Name9-benzyl-8-bromo-2-N-pentylpurine-2,6-diamine
PubChem CID18332813
Molecular FormulaC17H21BrN6
Molecular Weight389.30 g/mol
Exact Mass388.10
IUPAC Name9-benzyl-8-bromo-2-N-pentylpurine-2,6-diamine
SMILESCCCCCNc1nc(N)c2nc(Br)n(Cc3ccccc3)c2n1
InChIInChI=1S/C17H21BrN6/c1-2-3-7-10-20-17-22-14(19)13-15(23-17)24(16(18)21-13)11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3,(H3,19,20,22,23)
InChIKeyPGCKOUKOVMTWDV-UHFFFAOYSA-N
XLogP3.82
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 ≤ 53.82
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

8-bromo-2-N-butyl-9-(pyrazin-2-ylmethyl)purine-2,6-diamine
CID 11610524
9-benzyl-2-N-butyl-8-(5-methoxy-3-pyridinyl)purine-2,6-diamine
CID 138700814
9-benzyl-8-bromo-2-methoxypurin-6-amine
CID 11099680
8-bromo-2-N-[2-(4-chlorophenyl)ethyl]-9-ethylpurine-2,6-diamine
CID 69336392
4-amino-2-(butylamino)-7-[(3-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;tris(4-amino-2-(butylamino)-7-[(4-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one);bis(4-amino-2-(butylamino)-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one);azane;8-bromo-2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine
CID 163693205
9-benzyl-2-N-propylpurine-2,6-diamine
CID 18332707
4-[2-[(6-amino-8-bromo-9-ethylpurin-2-yl)amino]ethyl]phenol
CID 10150440
methyl 2-[3-[6-amino-8-bromo-2-(butylamino)purin-9-yl]phenyl]acetate
CID 160822756
9-benzyl-8-bromo-2-chloropurin-6-amine;9-benzyl-2-chloro-8-methoxypurin-6-amine;carbanide;yttrium
CID 161232784
6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one
CID 126630337
6-amino-9-[(4-aminophenyl)methyl]-2-(butylamino)-7H-purin-8-one
CID 86705213
(3E,5E)-5-[6-amino-2-(butylamino)-9-[(3-methylphenyl)methyl]purin-8-yl]hepta-1,3,5-trien-3-ol;ethane
CID 145389881

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-8-bromo-2-N-pentylpurine-2,6-diamine?
The IUPAC name of 9-benzyl-8-bromo-2-N-pentylpurine-2,6-diamine (CID 18332813) is 9-benzyl-8-bromo-2-N-pentylpurine-2,6-diamine.
What is the SMILES notation for 9-benzyl-8-bromo-2-N-pentylpurine-2,6-diamine?
The canonical SMILES for 9-benzyl-8-bromo-2-N-pentylpurine-2,6-diamine is CCCCCNc1nc(N)c2nc(Br)n(Cc3ccccc3)c2n1.
What is the InChIKey of 9-benzyl-8-bromo-2-N-pentylpurine-2,6-diamine?
The InChIKey is PGCKOUKOVMTWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN6/c1-2-3-7-10-20-17-22-14(19)13-15(23-17)24(16(18)21-13)11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3,(H3,19,20,22,23).
What are the key properties of 9-benzyl-8-bromo-2-N-pentylpurine-2,6-diamine?
9-benzyl-8-bromo-2-N-pentylpurine-2,6-diamine has a molecular weight of 389.30 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-8-bromo-2-N-pentylpurine-2,6-diamine is sourced from PubChem (CID 18332813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).