6-N-butyl-2-N-(1-methylpyrazol-4-yl)-7H-purine-2,6-diamine

C13H18N8 — CID 162645290

IUPAC6-N-butyl-2-N-(1-methylpyrazol-4-yl)-7H-purine-2,6-diamine
SMILESCCCCNc1nc(Nc2cnn(C)c2)nc2nc[nH]c12
InChIInChI=1S/C13H18N8/c1-3-4-5-14-11-10-12(16-8-15-10)20-13(19-11)18-9-6-17-21(2)7-9/h6-8H,3-5H2,1-2H3,(H3,14,15,16,18,19,20)
InChIKeyYLEAQMFBZPTWFC-UHFFFAOYSA-N
MW286.34 g/mol
LogP2.04
Rot. Bonds6

About 6-N-butyl-2-N-(1-methylpyrazol-4-yl)-7H-purine-2,6-diamine

6-N-butyl-2-N-(1-methylpyrazol-4-yl)-7H-purine-2,6-diamine (PubChem CID 162645290) has the molecular formula C13H18N8 and a molecular weight of 286.34 g/mol. Its IUPAC name is 6-N-butyl-2-N-(1-methylpyrazol-4-yl)-7H-purine-2,6-diamine.

Molecular Properties

Compound Name6-N-butyl-2-N-(1-methylpyrazol-4-yl)-7H-purine-2,6-diamine
PubChem CID162645290
Molecular FormulaC13H18N8
Molecular Weight286.34 g/mol
Exact Mass286.17
IUPAC Name6-N-butyl-2-N-(1-methylpyrazol-4-yl)-7H-purine-2,6-diamine
SMILESCCCCNc1nc(Nc2cnn(C)c2)nc2nc[nH]c12
InChIInChI=1S/C13H18N8/c1-3-4-5-14-11-10-12(16-8-15-10)20-13(19-11)18-9-6-17-21(2)7-9/h6-8H,3-5H2,1-2H3,(H3,14,15,16,18,19,20)
InChIKeyYLEAQMFBZPTWFC-UHFFFAOYSA-N
XLogP2.04
TPSA96.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-N-butyl-2-N-(1-methylpyrazol-4-yl)-7H-purine-2,6-diamine?
The IUPAC name of 6-N-butyl-2-N-(1-methylpyrazol-4-yl)-7H-purine-2,6-diamine (CID 162645290) is 6-N-butyl-2-N-(1-methylpyrazol-4-yl)-7H-purine-2,6-diamine.
What is the SMILES notation for 6-N-butyl-2-N-(1-methylpyrazol-4-yl)-7H-purine-2,6-diamine?
The canonical SMILES for 6-N-butyl-2-N-(1-methylpyrazol-4-yl)-7H-purine-2,6-diamine is CCCCNc1nc(Nc2cnn(C)c2)nc2nc[nH]c12.
What is the InChIKey of 6-N-butyl-2-N-(1-methylpyrazol-4-yl)-7H-purine-2,6-diamine?
The InChIKey is YLEAQMFBZPTWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N8/c1-3-4-5-14-11-10-12(16-8-15-10)20-13(19-11)18-9-6-17-21(2)7-9/h6-8H,3-5H2,1-2H3,(H3,14,15,16,18,19,20).
What are the key properties of 6-N-butyl-2-N-(1-methylpyrazol-4-yl)-7H-purine-2,6-diamine?
6-N-butyl-2-N-(1-methylpyrazol-4-yl)-7H-purine-2,6-diamine has a molecular weight of 286.34 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-butyl-2-N-(1-methylpyrazol-4-yl)-7H-purine-2,6-diamine is sourced from PubChem (CID 162645290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).