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'}

Analyze 6-N-butyl-2-N-(1-methylpyrazol-4-yl)-7H-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

ST-1535
CID 9860294
9-Methyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine
CID 9877796
9-Methyl-2-pentyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine
CID 9814428
2,9-Dimethyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine
CID 9856035
2-Isopropyl-9-methyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine
CID 11673316
5,8-Dimethyl-2-[2-(2-methyl-5-pyrazol-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine
CID 165415248
5,8-dimethyl-2-[2-[2-methyl-5-(1H-pyrazol-4-yl)-1,2,4-triazol-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrazine
CID 165415313
9-Methyl-2-propyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine
CID 11608581
5-Cyclopropyl-3-[(1-propan-2-ylpyrazol-4-yl)methyl]triazolo[4,5-d]pyrimidin-7-amine
CID 70695149
2-N-(1-methylpyrazol-4-yl)-6-N-(4,4,4-trifluorobutyl)-7H-purine-2,6-diamine
CID 162647682
N-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-2-amine
CID 162658440
2-N-(2-ethylpyrazol-3-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine
CID 162660801

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).