8-N-(3-methylphenyl)-2-N-(3-phenylpropyl)-6-piperidin-1-yl-7H-purine-2,8-diamine

C26H31N7 — CID 70989369

IUPAC8-N-(3-methylphenyl)-2-N-(3-phenylpropyl)-6-piperidin-1-yl-7H-purine-2,8-diamine
SMILESCc1cccc(Nc2nc3nc(NCCCc4ccccc4)nc(N4CCCCC4)c3[nH]2)c1
InChIInChI=1S/C26H31N7/c1-19-10-8-14-21(18-19)28-26-29-22-23(31-26)30-25(32-24(22)33-16-6-3-7-17-33)27-15-9-13-20-11-4-2-5-12-20/h2,4-5,8,10-12,14,18H,3,6-7,9,13,15-17H2,1H3,(H3,27,28,29,30,31,32)
InChIKeyLRPUIRUEBVVIKB-UHFFFAOYSA-N
MW441.58 g/mol
LogP5.44
Rot. Bonds8

About 8-N-(3-methylphenyl)-2-N-(3-phenylpropyl)-6-piperidin-1-yl-7H-purine-2,8-diamine

8-N-(3-methylphenyl)-2-N-(3-phenylpropyl)-6-piperidin-1-yl-7H-purine-2,8-diamine (PubChem CID 70989369) has the molecular formula C26H31N7 and a molecular weight of 441.58 g/mol. Its IUPAC name is 8-N-(3-methylphenyl)-2-N-(3-phenylpropyl)-6-piperidin-1-yl-7H-purine-2,8-diamine.

Molecular Properties

Compound Name8-N-(3-methylphenyl)-2-N-(3-phenylpropyl)-6-piperidin-1-yl-7H-purine-2,8-diamine
PubChem CID70989369
Molecular FormulaC26H31N7
Molecular Weight441.58 g/mol
Exact Mass441.26
IUPAC Name8-N-(3-methylphenyl)-2-N-(3-phenylpropyl)-6-piperidin-1-yl-7H-purine-2,8-diamine
SMILESCc1cccc(Nc2nc3nc(NCCCc4ccccc4)nc(N4CCCCC4)c3[nH]2)c1
InChIInChI=1S/C26H31N7/c1-19-10-8-14-21(18-19)28-26-29-22-23(31-26)30-25(32-24(22)33-16-6-3-7-17-33)27-15-9-13-20-11-4-2-5-12-20/h2,4-5,8,10-12,14,18H,3,6-7,9,13,15-17H2,1H3,(H3,27,28,29,30,31,32)
InChIKeyLRPUIRUEBVVIKB-UHFFFAOYSA-N
XLogP5.44
TPSA81.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-N-(3-methylphenyl)-2-N-(3-phenylpropyl)-6-piperidin-1-yl-7H-purine-2,8-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-N-(3-methylphenyl)-2-N-(3-phenylpropyl)-6-piperidin-1-yl-7H-purine-2,8-diamine?
The IUPAC name of 8-N-(3-methylphenyl)-2-N-(3-phenylpropyl)-6-piperidin-1-yl-7H-purine-2,8-diamine (CID 70989369) is 8-N-(3-methylphenyl)-2-N-(3-phenylpropyl)-6-piperidin-1-yl-7H-purine-2,8-diamine.
What is the SMILES notation for 8-N-(3-methylphenyl)-2-N-(3-phenylpropyl)-6-piperidin-1-yl-7H-purine-2,8-diamine?
The canonical SMILES for 8-N-(3-methylphenyl)-2-N-(3-phenylpropyl)-6-piperidin-1-yl-7H-purine-2,8-diamine is Cc1cccc(Nc2nc3nc(NCCCc4ccccc4)nc(N4CCCCC4)c3[nH]2)c1.
What is the InChIKey of 8-N-(3-methylphenyl)-2-N-(3-phenylpropyl)-6-piperidin-1-yl-7H-purine-2,8-diamine?
The InChIKey is LRPUIRUEBVVIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7/c1-19-10-8-14-21(18-19)28-26-29-22-23(31-26)30-25(32-24(22)33-16-6-3-7-17-33)27-15-9-13-20-11-4-2-5-12-20/h2,4-5,8,10-12,14,18H,3,6-7,9,13,15-17H2,1H3,(H3,27,28,29,30,31,32).
What are the key properties of 8-N-(3-methylphenyl)-2-N-(3-phenylpropyl)-6-piperidin-1-yl-7H-purine-2,8-diamine?
8-N-(3-methylphenyl)-2-N-(3-phenylpropyl)-6-piperidin-1-yl-7H-purine-2,8-diamine has a molecular weight of 441.58 g/mol, XLogP of 5.44, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(3-methylphenyl)-2-N-(3-phenylpropyl)-6-piperidin-1-yl-7H-purine-2,8-diamine is sourced from PubChem (CID 70989369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).