6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-7H-purine-2,6-diamine

C21H22N6O2 — CID 118426241

IUPAC6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-7H-purine-2,6-diamine
SMILESCOCCOc1cccc(Nc2nc(NCc3ccccc3)c3[nH]cnc3n2)c1
InChIInChI=1S/C21H22N6O2/c1-28-10-11-29-17-9-5-8-16(12-17)25-21-26-19(18-20(27-21)24-14-23-18)22-13-15-6-3-2-4-7-15/h2-9,12,14H,10-11,13H2,1H3,(H3,22,23,24,25,26,27)
InChIKeyLAIBOWSCPSIEMC-UHFFFAOYSA-N
MW390.45 g/mol
LogP3.73
Rot. Bonds9

About 6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-7H-purine-2,6-diamine

6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-7H-purine-2,6-diamine (PubChem CID 118426241) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-7H-purine-2,6-diamine.

Molecular Properties

Compound Name6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-7H-purine-2,6-diamine
PubChem CID118426241
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-7H-purine-2,6-diamine
SMILESCOCCOc1cccc(Nc2nc(NCc3ccccc3)c3[nH]cnc3n2)c1
InChIInChI=1S/C21H22N6O2/c1-28-10-11-29-17-9-5-8-16(12-17)25-21-26-19(18-20(27-21)24-14-23-18)22-13-15-6-3-2-4-7-15/h2-9,12,14H,10-11,13H2,1H3,(H3,22,23,24,25,26,27)
InChIKeyLAIBOWSCPSIEMC-UHFFFAOYSA-N
XLogP3.73
TPSA96.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-N-benzyl-2-N-[4-(3-methoxypropoxy)phenyl]-7H-purine-2,6-diamine;1-piperidin-1-ylprop-2-en-1-one
CID 144937307
N-benzyl-2-hydrazinyl-7H-purin-6-amine
CID 131856143
N-[6-(benzylamino)-7H-purin-2-yl]benzamide
CID 155563377
N-[3-[[6-[[3-(dimethylamino)phenyl]methylamino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide
CID 69240608
6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-9-[(3S)-piperidin-3-yl]purine-2,6-diamine
CID 118420711
6-N-(2-methoxyethyl)-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine
CID 155517706
6-N-(3-ethoxyphenyl)-2-N-methyl-7H-purine-2,6-diamine
CID 114784398
3-(2-methoxyethoxy)-N-phenylaniline
CID 156904975
2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-7H-purine-2,6-diamine
CID 117084912
2-N-(3-methoxyphenyl)-7H-purine-2,6-diamine
CID 69033546
2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-phenoxyethyl)-7H-purine-2,6-diamine
CID 117079140
2-N-(2-methoxypropyl)-6-N-phenyl-7H-purine-2,6-diamine
CID 167822982

Frequently Asked Questions

What is the IUPAC name of 6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-7H-purine-2,6-diamine?
The IUPAC name of 6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-7H-purine-2,6-diamine (CID 118426241) is 6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-7H-purine-2,6-diamine.
What is the SMILES notation for 6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-7H-purine-2,6-diamine?
The canonical SMILES for 6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-7H-purine-2,6-diamine is COCCOc1cccc(Nc2nc(NCc3ccccc3)c3[nH]cnc3n2)c1.
What is the InChIKey of 6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-7H-purine-2,6-diamine?
The InChIKey is LAIBOWSCPSIEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-28-10-11-29-17-9-5-8-16(12-17)25-21-26-19(18-20(27-21)24-14-23-18)22-13-15-6-3-2-4-7-15/h2-9,12,14H,10-11,13H2,1H3,(H3,22,23,24,25,26,27).
What are the key properties of 6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-7H-purine-2,6-diamine?
6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-7H-purine-2,6-diamine has a molecular weight of 390.45 g/mol, XLogP of 3.73, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-7H-purine-2,6-diamine is sourced from PubChem (CID 118426241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).