9-[(3-propan-2-ylphenyl)methyl]purine-2,6-diamine

C15H18N6 — CID 154781600

IUPAC9-[(3-propan-2-ylphenyl)methyl]purine-2,6-diamine
SMILESCC(C)c1cccc(Cn2cnc3c(N)nc(N)nc32)c1
InChIInChI=1S/C15H18N6/c1-9(2)11-5-3-4-10(6-11)7-21-8-18-12-13(16)19-15(17)20-14(12)21/h3-6,8-9H,7H2,1-2H3,(H4,16,17,19,20)
InChIKeyLOQIKGKORGWAJM-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.16
Rot. Bonds3

About 9-[(3-propan-2-ylphenyl)methyl]purine-2,6-diamine

9-[(3-propan-2-ylphenyl)methyl]purine-2,6-diamine (PubChem CID 154781600) has the molecular formula C15H18N6 and a molecular weight of 282.35 g/mol. Its IUPAC name is 9-[(3-propan-2-ylphenyl)methyl]purine-2,6-diamine.

Molecular Properties

Compound Name9-[(3-propan-2-ylphenyl)methyl]purine-2,6-diamine
PubChem CID154781600
Molecular FormulaC15H18N6
Molecular Weight282.35 g/mol
Exact Mass282.16
IUPAC Name9-[(3-propan-2-ylphenyl)methyl]purine-2,6-diamine
SMILESCC(C)c1cccc(Cn2cnc3c(N)nc(N)nc32)c1
InChIInChI=1S/C15H18N6/c1-9(2)11-5-3-4-10(6-11)7-21-8-18-12-13(16)19-15(17)20-14(12)21/h3-6,8-9H,7H2,1-2H3,(H4,16,17,19,20)
InChIKeyLOQIKGKORGWAJM-UHFFFAOYSA-N
XLogP2.16
TPSA95.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 9-[(3-propan-2-ylphenyl)methyl]purine-2,6-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

methyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]propanoate
CID 46196696
9-[(2,6-difluorophenyl)methyl]purine-2,6-diamine
CID 54053692
methyl 4-[(2,6-diaminopurin-9-yl)methyl]benzoate
CID 86187446
(2R)-1-(2,6-diaminopurin-9-yl)propan-2-ol
CID 70039769
2-[4-[(2,6-diaminopurin-9-yl)methyl]phenyl]phenol
CID 90332954
9-[(2S)-3-methoxy-2-methylpropyl]purine-2,6-diamine
CID 163571544
9-benzyl-2-N-butan-2-ylpurine-2,6-diamine
CID 18332812
2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine
CID 58445265
2-[3-[(6-amino-2-chloropurin-9-yl)methyl]phenyl]acetic acid
CID 23158671
9-propylpurine-2,6-diamine;dihydrochloride
CID 141031131
[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methyl-methylphosphinic acid
CID 68840552
2-[(2,6-diaminopurin-9-yl)methyl]propane-1,3-diol
CID 15516211

Frequently Asked Questions

What is the IUPAC name of 9-[(3-propan-2-ylphenyl)methyl]purine-2,6-diamine?
The IUPAC name of 9-[(3-propan-2-ylphenyl)methyl]purine-2,6-diamine (CID 154781600) is 9-[(3-propan-2-ylphenyl)methyl]purine-2,6-diamine.
What is the SMILES notation for 9-[(3-propan-2-ylphenyl)methyl]purine-2,6-diamine?
The canonical SMILES for 9-[(3-propan-2-ylphenyl)methyl]purine-2,6-diamine is CC(C)c1cccc(Cn2cnc3c(N)nc(N)nc32)c1.
What is the InChIKey of 9-[(3-propan-2-ylphenyl)methyl]purine-2,6-diamine?
The InChIKey is LOQIKGKORGWAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6/c1-9(2)11-5-3-4-10(6-11)7-21-8-18-12-13(16)19-15(17)20-14(12)21/h3-6,8-9H,7H2,1-2H3,(H4,16,17,19,20).
What are the key properties of 9-[(3-propan-2-ylphenyl)methyl]purine-2,6-diamine?
9-[(3-propan-2-ylphenyl)methyl]purine-2,6-diamine has a molecular weight of 282.35 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3-propan-2-ylphenyl)methyl]purine-2,6-diamine is sourced from PubChem (CID 154781600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).