4-methoxy-3-[[8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-7H-purin-6-yl]oxy]benzenecarboximidamide

C24H24N8O3 — CID 18916696

IUPAC4-methoxy-3-[[8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-7H-purin-6-yl]oxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OC)c(Oc2nc(Oc3cccc(C4=NCCN4C)c3)nc3nc(C)[nH]c23)c1
InChIInChI=1S/C24H24N8O3/c1-13-28-19-21(29-13)30-24(34-16-6-4-5-15(11-16)22-27-9-10-32(22)2)31-23(19)35-18-12-14(20(25)26)7-8-17(18)33-3/h4-8,11-12H,9-10H2,1-3H3,(H3,25,26)(H,28,29,30,31)
InChIKeyRCFLGCXWLQNEJK-UHFFFAOYSA-N
MW472.51 g/mol
LogP3.23
Rot. Bonds7

About 4-methoxy-3-[[8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-7H-purin-6-yl]oxy]benzenecarboximidamide

4-methoxy-3-[[8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-7H-purin-6-yl]oxy]benzenecarboximidamide (PubChem CID 18916696) has the molecular formula C24H24N8O3 and a molecular weight of 472.51 g/mol. Its IUPAC name is 4-methoxy-3-[[8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-7H-purin-6-yl]oxy]benzenecarboximidamide.

Molecular Properties

Compound Name4-methoxy-3-[[8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-7H-purin-6-yl]oxy]benzenecarboximidamide
PubChem CID18916696
Molecular FormulaC24H24N8O3
Molecular Weight472.51 g/mol
Exact Mass472.20
IUPAC Name4-methoxy-3-[[8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-7H-purin-6-yl]oxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OC)c(Oc2nc(Oc3cccc(C4=NCCN4C)c3)nc3nc(C)[nH]c23)c1
InChIInChI=1S/C24H24N8O3/c1-13-28-19-21(29-13)30-24(34-16-6-4-5-15(11-16)22-27-9-10-32(22)2)31-23(19)35-18-12-14(20(25)26)7-8-17(18)33-3/h4-8,11-12H,9-10H2,1-3H3,(H3,25,26)(H,28,29,30,31)
InChIKeyRCFLGCXWLQNEJK-UHFFFAOYSA-N
XLogP3.23
TPSA147.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[[8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-7H-purin-6-yl]oxy]benzenecarboximidamide?
The IUPAC name of 4-methoxy-3-[[8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-7H-purin-6-yl]oxy]benzenecarboximidamide (CID 18916696) is 4-methoxy-3-[[8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-7H-purin-6-yl]oxy]benzenecarboximidamide.
What is the SMILES notation for 4-methoxy-3-[[8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-7H-purin-6-yl]oxy]benzenecarboximidamide?
The canonical SMILES for 4-methoxy-3-[[8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-7H-purin-6-yl]oxy]benzenecarboximidamide is [H]/N=C(\N)c1ccc(OC)c(Oc2nc(Oc3cccc(C4=NCCN4C)c3)nc3nc(C)[nH]c23)c1.
What is the InChIKey of 4-methoxy-3-[[8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-7H-purin-6-yl]oxy]benzenecarboximidamide?
The InChIKey is RCFLGCXWLQNEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8O3/c1-13-28-19-21(29-13)30-24(34-16-6-4-5-15(11-16)22-27-9-10-32(22)2)31-23(19)35-18-12-14(20(25)26)7-8-17(18)33-3/h4-8,11-12H,9-10H2,1-3H3,(H3,25,26)(H,28,29,30,31).
What are the key properties of 4-methoxy-3-[[8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-7H-purin-6-yl]oxy]benzenecarboximidamide?
4-methoxy-3-[[8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-7H-purin-6-yl]oxy]benzenecarboximidamide has a molecular weight of 472.51 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[[8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-7H-purin-6-yl]oxy]benzenecarboximidamide is sourced from PubChem (CID 18916696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).