2-N-(4-aminocyclohexyl)-9-ethyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine

C26H31N7 — CID 10138227

IUPAC2-N-(4-aminocyclohexyl)-9-ethyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine
SMILESCCn1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(NC3CCC(N)CC3)nc21
InChIInChI=1S/C26H31N7/c1-2-33-17-29-23-24(31-26(32-25(23)33)30-22-14-12-21(27)13-15-22)28-16-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-11,17,21-22H,2,12-16,27H2,1H3,(H2,28,30,31,32)
InChIKeyDYAQJMIPVGSHTE-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.81
Rot. Bonds7

About 2-N-(4-aminocyclohexyl)-9-ethyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine

2-N-(4-aminocyclohexyl)-9-ethyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine (PubChem CID 10138227) has the molecular formula C26H31N7 and a molecular weight of 441.58 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-9-ethyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-9-ethyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine
PubChem CID10138227
Molecular FormulaC26H31N7
Molecular Weight441.58 g/mol
Exact Mass441.26
IUPAC Name2-N-(4-aminocyclohexyl)-9-ethyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine
SMILESCCn1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(NC3CCC(N)CC3)nc21
InChIInChI=1S/C26H31N7/c1-2-33-17-29-23-24(31-26(32-25(23)33)30-22-14-12-21(27)13-15-22)28-16-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-11,17,21-22H,2,12-16,27H2,1H3,(H2,28,30,31,32)
InChIKeyDYAQJMIPVGSHTE-UHFFFAOYSA-N
XLogP4.81
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-N-(4-aminocyclohexyl)-9-ethyl-6-N-[(4-phenylphenyl)methyl]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

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-9-ethyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-9-ethyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine (CID 10138227) is 2-N-(4-aminocyclohexyl)-9-ethyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-9-ethyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-9-ethyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine is CCn1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(NC3CCC(N)CC3)nc21.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-9-ethyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine?
The InChIKey is DYAQJMIPVGSHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7/c1-2-33-17-29-23-24(31-26(32-25(23)33)30-22-14-12-21(27)13-15-22)28-16-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-11,17,21-22H,2,12-16,27H2,1H3,(H2,28,30,31,32).
What are the key properties of 2-N-(4-aminocyclohexyl)-9-ethyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine?
2-N-(4-aminocyclohexyl)-9-ethyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine has a molecular weight of 441.58 g/mol, XLogP of 4.81, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-9-ethyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine is sourced from PubChem (CID 10138227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).