9-benzyl-2-N-butan-2-ylpurine-2,6-diamine

C16H20N6 — CID 18332812

IUPAC9-benzyl-2-N-butan-2-ylpurine-2,6-diamine
SMILESCCC(C)Nc1nc(N)c2ncn(Cc3ccccc3)c2n1
InChIInChI=1S/C16H20N6/c1-3-11(2)19-16-20-14(17)13-15(21-16)22(10-18-13)9-12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3,(H3,17,19,20,21)
InChIKeyGTTORZQVUUBZBS-UHFFFAOYSA-N
MW296.38 g/mol
LogP2.67
Rot. Bonds5

About 9-benzyl-2-N-butan-2-ylpurine-2,6-diamine

9-benzyl-2-N-butan-2-ylpurine-2,6-diamine (PubChem CID 18332812) has the molecular formula C16H20N6 and a molecular weight of 296.38 g/mol. Its IUPAC name is 9-benzyl-2-N-butan-2-ylpurine-2,6-diamine.

Molecular Properties

Compound Name9-benzyl-2-N-butan-2-ylpurine-2,6-diamine
PubChem CID18332812
Molecular FormulaC16H20N6
Molecular Weight296.38 g/mol
Exact Mass296.17
IUPAC Name9-benzyl-2-N-butan-2-ylpurine-2,6-diamine
SMILESCCC(C)Nc1nc(N)c2ncn(Cc3ccccc3)c2n1
InChIInChI=1S/C16H20N6/c1-3-11(2)19-16-20-14(17)13-15(21-16)22(10-18-13)9-12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3,(H3,17,19,20,21)
InChIKeyGTTORZQVUUBZBS-UHFFFAOYSA-N
XLogP2.67
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-2-N-butan-2-ylpurine-2,6-diamine?
The IUPAC name of 9-benzyl-2-N-butan-2-ylpurine-2,6-diamine (CID 18332812) is 9-benzyl-2-N-butan-2-ylpurine-2,6-diamine.
What is the SMILES notation for 9-benzyl-2-N-butan-2-ylpurine-2,6-diamine?
The canonical SMILES for 9-benzyl-2-N-butan-2-ylpurine-2,6-diamine is CCC(C)Nc1nc(N)c2ncn(Cc3ccccc3)c2n1.
What is the InChIKey of 9-benzyl-2-N-butan-2-ylpurine-2,6-diamine?
The InChIKey is GTTORZQVUUBZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6/c1-3-11(2)19-16-20-14(17)13-15(21-16)22(10-18-13)9-12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3,(H3,17,19,20,21).
What are the key properties of 9-benzyl-2-N-butan-2-ylpurine-2,6-diamine?
9-benzyl-2-N-butan-2-ylpurine-2,6-diamine has a molecular weight of 296.38 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-2-N-butan-2-ylpurine-2,6-diamine is sourced from PubChem (CID 18332812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).