2-N-(2-methyl-4-morpholin-4-ylphenyl)-6-N-(4-morpholin-4-ylcyclohexyl)-7H-purine-2,6-diamine

C26H36N8O2 — CID 46927447

IUPAC2-N-(2-methyl-4-morpholin-4-ylphenyl)-6-N-(4-morpholin-4-ylcyclohexyl)-7H-purine-2,6-diamine
SMILESCc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCC(N3CCOCC3)CC2)c2[nH]cnc2n1
InChIInChI=1S/C26H36N8O2/c1-18-16-21(34-10-14-36-15-11-34)6-7-22(18)30-26-31-24-23(27-17-28-24)25(32-26)29-19-2-4-20(5-3-19)33-8-12-35-13-9-33/h6-7,16-17,19-20H,2-5,8-15H2,1H3,(H3,27,28,29,30,31,32)
InChIKeyVTVFXMBBPOVLTQ-UHFFFAOYSA-N
MW492.63 g/mol
LogP3.30
Rot. Bonds6

About 2-N-(2-methyl-4-morpholin-4-ylphenyl)-6-N-(4-morpholin-4-ylcyclohexyl)-7H-purine-2,6-diamine

2-N-(2-methyl-4-morpholin-4-ylphenyl)-6-N-(4-morpholin-4-ylcyclohexyl)-7H-purine-2,6-diamine (PubChem CID 46927447) has the molecular formula C26H36N8O2 and a molecular weight of 492.63 g/mol. Its IUPAC name is 2-N-(2-methyl-4-morpholin-4-ylphenyl)-6-N-(4-morpholin-4-ylcyclohexyl)-7H-purine-2,6-diamine.

Molecular Properties

Compound Name2-N-(2-methyl-4-morpholin-4-ylphenyl)-6-N-(4-morpholin-4-ylcyclohexyl)-7H-purine-2,6-diamine
PubChem CID46927447
Molecular FormulaC26H36N8O2
Molecular Weight492.63 g/mol
Exact Mass492.30
IUPAC Name2-N-(2-methyl-4-morpholin-4-ylphenyl)-6-N-(4-morpholin-4-ylcyclohexyl)-7H-purine-2,6-diamine
SMILESCc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCC(N3CCOCC3)CC2)c2[nH]cnc2n1
InChIInChI=1S/C26H36N8O2/c1-18-16-21(34-10-14-36-15-11-34)6-7-22(18)30-26-31-24-23(27-17-28-24)25(32-26)29-19-2-4-20(5-3-19)33-8-12-35-13-9-33/h6-7,16-17,19-20H,2-5,8-15H2,1H3,(H3,27,28,29,30,31,32)
InChIKeyVTVFXMBBPOVLTQ-UHFFFAOYSA-N
XLogP3.30
TPSA103.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 2-N-(2-methyl-4-morpholin-4-ylphenyl)-6-N-(4-morpholin-4-ylcyclohexyl)-7H-purine-2,6-diamine?
The IUPAC name of 2-N-(2-methyl-4-morpholin-4-ylphenyl)-6-N-(4-morpholin-4-ylcyclohexyl)-7H-purine-2,6-diamine (CID 46927447) is 2-N-(2-methyl-4-morpholin-4-ylphenyl)-6-N-(4-morpholin-4-ylcyclohexyl)-7H-purine-2,6-diamine.
What is the SMILES notation for 2-N-(2-methyl-4-morpholin-4-ylphenyl)-6-N-(4-morpholin-4-ylcyclohexyl)-7H-purine-2,6-diamine?
The canonical SMILES for 2-N-(2-methyl-4-morpholin-4-ylphenyl)-6-N-(4-morpholin-4-ylcyclohexyl)-7H-purine-2,6-diamine is Cc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCC(N3CCOCC3)CC2)c2[nH]cnc2n1.
What is the InChIKey of 2-N-(2-methyl-4-morpholin-4-ylphenyl)-6-N-(4-morpholin-4-ylcyclohexyl)-7H-purine-2,6-diamine?
The InChIKey is VTVFXMBBPOVLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N8O2/c1-18-16-21(34-10-14-36-15-11-34)6-7-22(18)30-26-31-24-23(27-17-28-24)25(32-26)29-19-2-4-20(5-3-19)33-8-12-35-13-9-33/h6-7,16-17,19-20H,2-5,8-15H2,1H3,(H3,27,28,29,30,31,32).
What are the key properties of 2-N-(2-methyl-4-morpholin-4-ylphenyl)-6-N-(4-morpholin-4-ylcyclohexyl)-7H-purine-2,6-diamine?
2-N-(2-methyl-4-morpholin-4-ylphenyl)-6-N-(4-morpholin-4-ylcyclohexyl)-7H-purine-2,6-diamine has a molecular weight of 492.63 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methyl-4-morpholin-4-ylphenyl)-6-N-(4-morpholin-4-ylcyclohexyl)-7H-purine-2,6-diamine is sourced from PubChem (CID 46927447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).