2-N-benzyl-9-prop-2-ynylpurine-2,6-diamine

C15H14N6 — CID 140535355

IUPAC2-N-benzyl-9-prop-2-ynylpurine-2,6-diamine
SMILESC#CCn1cnc2c(N)nc(NCc3ccccc3)nc21
InChIInChI=1S/C15H14N6/c1-2-8-21-10-18-12-13(16)19-15(20-14(12)21)17-9-11-6-4-3-5-7-11/h1,3-7,10H,8-9H2,(H3,16,17,19,20)
InChIKeyZNDISXCZYRQDHF-UHFFFAOYSA-N
MW278.32 g/mol
LogP1.65
Rot. Bonds4

About 2-N-benzyl-9-prop-2-ynylpurine-2,6-diamine

2-N-benzyl-9-prop-2-ynylpurine-2,6-diamine (PubChem CID 140535355) has the molecular formula C15H14N6 and a molecular weight of 278.32 g/mol. Its IUPAC name is 2-N-benzyl-9-prop-2-ynylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-benzyl-9-prop-2-ynylpurine-2,6-diamine
PubChem CID140535355
Molecular FormulaC15H14N6
Molecular Weight278.32 g/mol
Exact Mass278.13
IUPAC Name2-N-benzyl-9-prop-2-ynylpurine-2,6-diamine
SMILESC#CCn1cnc2c(N)nc(NCc3ccccc3)nc21
InChIInChI=1S/C15H14N6/c1-2-8-21-10-18-12-13(16)19-15(20-14(12)21)17-9-11-6-4-3-5-7-11/h1,3-7,10H,8-9H2,(H3,16,17,19,20)
InChIKeyZNDISXCZYRQDHF-UHFFFAOYSA-N
XLogP1.65
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-benzyl-2-N-(2-phenylethyl)purine-2,6-diamine
CID 18332703
9-(2-chloroethyl)-2-N-(pyridin-4-ylmethyl)purine-2,6-diamine
CID 66868049
9-benzyl-2-N-propylpurine-2,6-diamine
CID 18332707
9-benzyl-2-N-phenylpurine-2,6-diamine
CID 18332798
9-benzyl-2-N-butan-2-ylpurine-2,6-diamine
CID 18332812
9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 117088690
2-N,4-N,6-N-tribenzyl-1,3,5-triazine-2,4,6-triamine
CID 11372871
2-[6-(benzylamino)-2-[(4-bromophenyl)methylamino]purin-9-yl]ethanol
CID 10503846
9-ethyl-2-N-[2-(2-fluorophenyl)ethyl]purine-2,6-diamine
CID 18440348
3-[[6-(benzylamino)-9-ethylpurin-2-yl]amino]propane-1,2-diol
CID 78323721
2-N-(4-aminocyclohexyl)-6-N-benzyl-9-propylpurine-2,6-diamine
CID 18473319
9-(1,3-benzothiazol-2-ylmethyl)-2-N-methylpurine-2,6-diamine
CID 130246491

Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-9-prop-2-ynylpurine-2,6-diamine?
The IUPAC name of 2-N-benzyl-9-prop-2-ynylpurine-2,6-diamine (CID 140535355) is 2-N-benzyl-9-prop-2-ynylpurine-2,6-diamine.
What is the SMILES notation for 2-N-benzyl-9-prop-2-ynylpurine-2,6-diamine?
The canonical SMILES for 2-N-benzyl-9-prop-2-ynylpurine-2,6-diamine is C#CCn1cnc2c(N)nc(NCc3ccccc3)nc21.
What is the InChIKey of 2-N-benzyl-9-prop-2-ynylpurine-2,6-diamine?
The InChIKey is ZNDISXCZYRQDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6/c1-2-8-21-10-18-12-13(16)19-15(20-14(12)21)17-9-11-6-4-3-5-7-11/h1,3-7,10H,8-9H2,(H3,16,17,19,20).
What are the key properties of 2-N-benzyl-9-prop-2-ynylpurine-2,6-diamine?
2-N-benzyl-9-prop-2-ynylpurine-2,6-diamine has a molecular weight of 278.32 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-9-prop-2-ynylpurine-2,6-diamine is sourced from PubChem (CID 140535355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).