2-N-(2-aminopropyl)-9-benzyl-8-N-[(2,3-diaminophenyl)methyl]purine-2,6,8-triamine

C22H28N10 — CID 67002796

IUPAC2-N-(2-aminopropyl)-9-benzyl-8-N-[(2,3-diaminophenyl)methyl]purine-2,6,8-triamine
SMILESCC(N)CNc1nc(N)c2nc(NCc3cccc(N)c3N)n(Cc3ccccc3)c2n1
InChIInChI=1S/C22H28N10/c1-13(23)10-27-21-30-19(26)18-20(31-21)32(12-14-6-3-2-4-7-14)22(29-18)28-11-15-8-5-9-16(24)17(15)25/h2-9,13H,10-12,23-25H2,1H3,(H,28,29)(H3,26,27,30,31)
InChIKeyHBODIWPKVBULEW-UHFFFAOYSA-N
MW432.54 g/mol
LogP1.99
Rot. Bonds8

About 2-N-(2-aminopropyl)-9-benzyl-8-N-[(2,3-diaminophenyl)methyl]purine-2,6,8-triamine

2-N-(2-aminopropyl)-9-benzyl-8-N-[(2,3-diaminophenyl)methyl]purine-2,6,8-triamine (PubChem CID 67002796) has the molecular formula C22H28N10 and a molecular weight of 432.54 g/mol. Its IUPAC name is 2-N-(2-aminopropyl)-9-benzyl-8-N-[(2,3-diaminophenyl)methyl]purine-2,6,8-triamine.

Molecular Properties

Compound Name2-N-(2-aminopropyl)-9-benzyl-8-N-[(2,3-diaminophenyl)methyl]purine-2,6,8-triamine
PubChem CID67002796
Molecular FormulaC22H28N10
Molecular Weight432.54 g/mol
Exact Mass432.25
IUPAC Name2-N-(2-aminopropyl)-9-benzyl-8-N-[(2,3-diaminophenyl)methyl]purine-2,6,8-triamine
SMILESCC(N)CNc1nc(N)c2nc(NCc3cccc(N)c3N)n(Cc3ccccc3)c2n1
InChIInChI=1S/C22H28N10/c1-13(23)10-27-21-30-19(26)18-20(31-21)32(12-14-6-3-2-4-7-14)22(29-18)28-11-15-8-5-9-16(24)17(15)25/h2-9,13H,10-12,23-25H2,1H3,(H,28,29)(H3,26,27,30,31)
InChIKeyHBODIWPKVBULEW-UHFFFAOYSA-N
XLogP1.99
TPSA171.74 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.54
LogP ≤ 51.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-N-(2-aminopropyl)-9-benzyl-8-N-[(2,3-diaminophenyl)methyl]purine-2,6,8-triamine with MolForge

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Related Compounds

8-[(2-amino-3-chlorophenyl)methyl]-2-N-(2-aminopropyl)-9-propan-2-ylpurine-2,6-diamine
CID 67002017
6-N-[(2-amino-3-chlorophenyl)methyl]-2-N-(2-aminopropyl)-9-propan-2-ylpurine-2,6-diamine
CID 46926963
1-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-benzylpurin-2-yl]amino]propan-2-ol
CID 67003004
9-benzyl-8-bromo-2-N-pentylpurine-2,6-diamine
CID 18332813
9-benzyl-2-N-butyl-8-(5-methoxy-3-pyridinyl)purine-2,6-diamine
CID 138700814
6-amino-2-(benzylamino)-9-[[3-(dimethylphosphorylmethyl)phenyl]methyl]-7H-purin-8-one
CID 71141156
(2S)-1-N-(2-benzylphenyl)propane-1,2-diamine
CID 112736608
N'-(6-amino-9-benzylpurin-8-yl)acetohydrazide
CID 91927535
9-benzyl-2-N-propylpurine-2,6-diamine
CID 18332707
1-[[6-[(2-aminophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol
CID 46926797
2-N,4-N,6-N-tris(2-aminopropyl)-1,3,5-triazine-2,4,6-triamine
CID 59765899
8-benzyl-2-(benzylamino)-4-methylpyrido[2,3-d]pyrimidin-7-one
CID 1383249

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-aminopropyl)-9-benzyl-8-N-[(2,3-diaminophenyl)methyl]purine-2,6,8-triamine?
The IUPAC name of 2-N-(2-aminopropyl)-9-benzyl-8-N-[(2,3-diaminophenyl)methyl]purine-2,6,8-triamine (CID 67002796) is 2-N-(2-aminopropyl)-9-benzyl-8-N-[(2,3-diaminophenyl)methyl]purine-2,6,8-triamine.
What is the SMILES notation for 2-N-(2-aminopropyl)-9-benzyl-8-N-[(2,3-diaminophenyl)methyl]purine-2,6,8-triamine?
The canonical SMILES for 2-N-(2-aminopropyl)-9-benzyl-8-N-[(2,3-diaminophenyl)methyl]purine-2,6,8-triamine is CC(N)CNc1nc(N)c2nc(NCc3cccc(N)c3N)n(Cc3ccccc3)c2n1.
What is the InChIKey of 2-N-(2-aminopropyl)-9-benzyl-8-N-[(2,3-diaminophenyl)methyl]purine-2,6,8-triamine?
The InChIKey is HBODIWPKVBULEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N10/c1-13(23)10-27-21-30-19(26)18-20(31-21)32(12-14-6-3-2-4-7-14)22(29-18)28-11-15-8-5-9-16(24)17(15)25/h2-9,13H,10-12,23-25H2,1H3,(H,28,29)(H3,26,27,30,31).
What are the key properties of 2-N-(2-aminopropyl)-9-benzyl-8-N-[(2,3-diaminophenyl)methyl]purine-2,6,8-triamine?
2-N-(2-aminopropyl)-9-benzyl-8-N-[(2,3-diaminophenyl)methyl]purine-2,6,8-triamine has a molecular weight of 432.54 g/mol, XLogP of 1.99, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-aminopropyl)-9-benzyl-8-N-[(2,3-diaminophenyl)methyl]purine-2,6,8-triamine is sourced from PubChem (CID 67002796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).