2-N-(4-aminocyclohexyl)-6-N-[(5-phenyl-2-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine

C26H32N8 — CID 20609923

IUPAC2-N-(4-aminocyclohexyl)-6-N-[(5-phenyl-2-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cn3)nc(NC3CCC(N)CC3)nc21
InChIInChI=1S/C26H32N8/c1-17(2)34-16-30-23-24(32-26(33-25(23)34)31-21-12-9-20(27)10-13-21)29-15-22-11-8-19(14-28-22)18-6-4-3-5-7-18/h3-8,11,14,16-17,20-21H,9-10,12-13,15,27H2,1-2H3,(H2,29,31,32,33)
InChIKeyCRIFRFPODBUDGN-UHFFFAOYSA-N
MW456.60 g/mol
LogP4.76
Rot. Bonds7

About 2-N-(4-aminocyclohexyl)-6-N-[(5-phenyl-2-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine

2-N-(4-aminocyclohexyl)-6-N-[(5-phenyl-2-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine (PubChem CID 20609923) has the molecular formula C26H32N8 and a molecular weight of 456.60 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-6-N-[(5-phenyl-2-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-6-N-[(5-phenyl-2-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine
PubChem CID20609923
Molecular FormulaC26H32N8
Molecular Weight456.60 g/mol
Exact Mass456.27
IUPAC Name2-N-(4-aminocyclohexyl)-6-N-[(5-phenyl-2-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cn3)nc(NC3CCC(N)CC3)nc21
InChIInChI=1S/C26H32N8/c1-17(2)34-16-30-23-24(32-26(33-25(23)34)31-21-12-9-20(27)10-13-21)29-15-22-11-8-19(14-28-22)18-6-4-3-5-7-18/h3-8,11,14,16-17,20-21H,9-10,12-13,15,27H2,1-2H3,(H2,29,31,32,33)
InChIKeyCRIFRFPODBUDGN-UHFFFAOYSA-N
XLogP4.76
TPSA106.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.60
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-N-(4-aminocyclohexyl)-6-N-[(5-phenyl-2-pyridinyl)methyl]-9-propan-2-ylpurine-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

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[(5-phenyl-2-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[(5-phenyl-2-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine (CID 20609923) is 2-N-(4-aminocyclohexyl)-6-N-[(5-phenyl-2-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-6-N-[(5-phenyl-2-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-6-N-[(5-phenyl-2-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine is CC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cn3)nc(NC3CCC(N)CC3)nc21.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-6-N-[(5-phenyl-2-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
The InChIKey is CRIFRFPODBUDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8/c1-17(2)34-16-30-23-24(32-26(33-25(23)34)31-21-12-9-20(27)10-13-21)29-15-22-11-8-19(14-28-22)18-6-4-3-5-7-18/h3-8,11,14,16-17,20-21H,9-10,12-13,15,27H2,1-2H3,(H2,29,31,32,33).
What are the key properties of 2-N-(4-aminocyclohexyl)-6-N-[(5-phenyl-2-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
2-N-(4-aminocyclohexyl)-6-N-[(5-phenyl-2-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine has a molecular weight of 456.60 g/mol, XLogP of 4.76, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-6-N-[(5-phenyl-2-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine is sourced from PubChem (CID 20609923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).