6-N-[(2-amino-3-chlorophenyl)methyl]-2-N-(2-aminopropyl)-9-propan-2-ylpurine-2,6-diamine

C18H25ClN8 — CID 46926963

IUPAC6-N-[(2-amino-3-chlorophenyl)methyl]-2-N-(2-aminopropyl)-9-propan-2-ylpurine-2,6-diamine
SMILESCC(N)CNc1nc(NCc2cccc(Cl)c2N)c2ncn(C(C)C)c2n1
InChIInChI=1S/C18H25ClN8/c1-10(2)27-9-24-15-16(22-8-12-5-4-6-13(19)14(12)21)25-18(26-17(15)27)23-7-11(3)20/h4-6,9-11H,7-8,20-21H2,1-3H3,(H2,22,23,25,26)
InChIKeyILGUVBGLQSKMJF-UHFFFAOYSA-N
MW388.91 g/mol
LogP3.01
Rot. Bonds7

About 6-N-[(2-amino-3-chlorophenyl)methyl]-2-N-(2-aminopropyl)-9-propan-2-ylpurine-2,6-diamine

6-N-[(2-amino-3-chlorophenyl)methyl]-2-N-(2-aminopropyl)-9-propan-2-ylpurine-2,6-diamine (PubChem CID 46926963) has the molecular formula C18H25ClN8 and a molecular weight of 388.91 g/mol. Its IUPAC name is 6-N-[(2-amino-3-chlorophenyl)methyl]-2-N-(2-aminopropyl)-9-propan-2-ylpurine-2,6-diamine.

Molecular Properties

Compound Name6-N-[(2-amino-3-chlorophenyl)methyl]-2-N-(2-aminopropyl)-9-propan-2-ylpurine-2,6-diamine
PubChem CID46926963
Molecular FormulaC18H25ClN8
Molecular Weight388.91 g/mol
Exact Mass388.19
IUPAC Name6-N-[(2-amino-3-chlorophenyl)methyl]-2-N-(2-aminopropyl)-9-propan-2-ylpurine-2,6-diamine
SMILESCC(N)CNc1nc(NCc2cccc(Cl)c2N)c2ncn(C(C)C)c2n1
InChIInChI=1S/C18H25ClN8/c1-10(2)27-9-24-15-16(22-8-12-5-4-6-13(19)14(12)21)25-18(26-17(15)27)23-7-11(3)20/h4-6,9-11H,7-8,20-21H2,1-3H3,(H2,22,23,25,26)
InChIKeyILGUVBGLQSKMJF-UHFFFAOYSA-N
XLogP3.01
TPSA119.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.91
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-N-[(2-amino-3-chlorophenyl)methyl]-2-N-(2-aminopropyl)-9-propan-2-ylpurine-2,6-diamine with MolForge

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Related Compounds

1-[[6-[(2-aminophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol
CID 46926797
1-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-benzylpurin-2-yl]amino]propan-2-ol
CID 67003004
1-[[6-[(2-amino-5-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol
CID 46927356
2-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-methylpurin-2-yl]amino]-3-methylbutan-1-ol
CID 67002572
8-[(2-amino-3-chlorophenyl)methyl]-2-N-(2-aminopropyl)-9-propan-2-ylpurine-2,6-diamine
CID 67002017
6-N-benzyl-2-N-(2-nitrosopropyl)-9-propan-2-ylpurine-2,6-diamine
CID 143547216
2-[[[2-(2-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]-5-methoxyphenol
CID 66799385
2-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]-3-methylbutan-1-ol
CID 67002926
4-[[6-[(2-amino-5-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol
CID 46927425
2-[[[2-[[(1R,2R)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol
CID 118736144
2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-9-propan-2-ylpurine-2,6-diamine
CID 117080713
4-[[6-[(2-amino-3-methoxyphenyl)methylamino]-9-ethylpurin-2-yl]amino]-2,3-dimethylbutan-2-ol
CID 67002141

Frequently Asked Questions

What is the IUPAC name of 6-N-[(2-amino-3-chlorophenyl)methyl]-2-N-(2-aminopropyl)-9-propan-2-ylpurine-2,6-diamine?
The IUPAC name of 6-N-[(2-amino-3-chlorophenyl)methyl]-2-N-(2-aminopropyl)-9-propan-2-ylpurine-2,6-diamine (CID 46926963) is 6-N-[(2-amino-3-chlorophenyl)methyl]-2-N-(2-aminopropyl)-9-propan-2-ylpurine-2,6-diamine.
What is the SMILES notation for 6-N-[(2-amino-3-chlorophenyl)methyl]-2-N-(2-aminopropyl)-9-propan-2-ylpurine-2,6-diamine?
The canonical SMILES for 6-N-[(2-amino-3-chlorophenyl)methyl]-2-N-(2-aminopropyl)-9-propan-2-ylpurine-2,6-diamine is CC(N)CNc1nc(NCc2cccc(Cl)c2N)c2ncn(C(C)C)c2n1.
What is the InChIKey of 6-N-[(2-amino-3-chlorophenyl)methyl]-2-N-(2-aminopropyl)-9-propan-2-ylpurine-2,6-diamine?
The InChIKey is ILGUVBGLQSKMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN8/c1-10(2)27-9-24-15-16(22-8-12-5-4-6-13(19)14(12)21)25-18(26-17(15)27)23-7-11(3)20/h4-6,9-11H,7-8,20-21H2,1-3H3,(H2,22,23,25,26).
What are the key properties of 6-N-[(2-amino-3-chlorophenyl)methyl]-2-N-(2-aminopropyl)-9-propan-2-ylpurine-2,6-diamine?
6-N-[(2-amino-3-chlorophenyl)methyl]-2-N-(2-aminopropyl)-9-propan-2-ylpurine-2,6-diamine has a molecular weight of 388.91 g/mol, XLogP of 3.01, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(2-amino-3-chlorophenyl)methyl]-2-N-(2-aminopropyl)-9-propan-2-ylpurine-2,6-diamine is sourced from PubChem (CID 46926963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).