6-N-cyclohexyl-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine

C23H31N7O2 — CID 46927301

IUPAC6-N-cyclohexyl-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine
SMILESCCOc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1
InChIInChI=1S/C23H31N7O2/c1-2-32-19-14-17(30-10-12-31-13-11-30)8-9-18(19)27-23-28-21-20(24-15-25-21)22(29-23)26-16-6-4-3-5-7-16/h8-9,14-16H,2-7,10-13H2,1H3,(H3,24,25,26,27,28,29)
InChIKeyIEUKPPPUAZXHHY-UHFFFAOYSA-N
MW437.55 g/mol
LogP4.08
Rot. Bonds7

About 6-N-cyclohexyl-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine

6-N-cyclohexyl-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine (PubChem CID 46927301) has the molecular formula C23H31N7O2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 6-N-cyclohexyl-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine.

Molecular Properties

Compound Name6-N-cyclohexyl-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine
PubChem CID46927301
Molecular FormulaC23H31N7O2
Molecular Weight437.55 g/mol
Exact Mass437.25
IUPAC Name6-N-cyclohexyl-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine
SMILESCCOc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1
InChIInChI=1S/C23H31N7O2/c1-2-32-19-14-17(30-10-12-31-13-11-30)8-9-18(19)27-23-28-21-20(24-15-25-21)22(29-23)26-16-6-4-3-5-7-16/h8-9,14-16H,2-7,10-13H2,1H3,(H3,24,25,26,27,28,29)
InChIKeyIEUKPPPUAZXHHY-UHFFFAOYSA-N
XLogP4.08
TPSA100.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-N-cyclohexyl-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine?
The IUPAC name of 6-N-cyclohexyl-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine (CID 46927301) is 6-N-cyclohexyl-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine.
What is the SMILES notation for 6-N-cyclohexyl-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine?
The canonical SMILES for 6-N-cyclohexyl-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine is CCOc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1.
What is the InChIKey of 6-N-cyclohexyl-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine?
The InChIKey is IEUKPPPUAZXHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O2/c1-2-32-19-14-17(30-10-12-31-13-11-30)8-9-18(19)27-23-28-21-20(24-15-25-21)22(29-23)26-16-6-4-3-5-7-16/h8-9,14-16H,2-7,10-13H2,1H3,(H3,24,25,26,27,28,29).
What are the key properties of 6-N-cyclohexyl-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine?
6-N-cyclohexyl-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine has a molecular weight of 437.55 g/mol, XLogP of 4.08, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-cyclohexyl-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine is sourced from PubChem (CID 46927301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).