7-[(5-iodo-4-methoxy-2-propan-2-ylphenyl)methyl]purine-2,6-diamine

C16H19IN6O — CID 71740910

IUPAC7-[(5-iodo-4-methoxy-2-propan-2-ylphenyl)methyl]purine-2,6-diamine
SMILESCOc1cc(C(C)C)c(Cn2cnc3nc(N)nc(N)c32)cc1I
InChIInChI=1S/C16H19IN6O/c1-8(2)10-5-12(24-3)11(17)4-9(10)6-23-7-20-15-13(23)14(18)21-16(19)22-15/h4-5,7-8H,6H2,1-3H3,(H4,18,19,21,22)
InChIKeyAIOSARROJVJYTM-UHFFFAOYSA-N
MW438.27 g/mol
LogP2.78
Rot. Bonds4

About 7-[(5-iodo-4-methoxy-2-propan-2-ylphenyl)methyl]purine-2,6-diamine

7-[(5-iodo-4-methoxy-2-propan-2-ylphenyl)methyl]purine-2,6-diamine (PubChem CID 71740910) has the molecular formula C16H19IN6O and a molecular weight of 438.27 g/mol. Its IUPAC name is 7-[(5-iodo-4-methoxy-2-propan-2-ylphenyl)methyl]purine-2,6-diamine.

Molecular Properties

Compound Name7-[(5-iodo-4-methoxy-2-propan-2-ylphenyl)methyl]purine-2,6-diamine
PubChem CID71740910
Molecular FormulaC16H19IN6O
Molecular Weight438.27 g/mol
Exact Mass438.07
IUPAC Name7-[(5-iodo-4-methoxy-2-propan-2-ylphenyl)methyl]purine-2,6-diamine
SMILESCOc1cc(C(C)C)c(Cn2cnc3nc(N)nc(N)c32)cc1I
InChIInChI=1S/C16H19IN6O/c1-8(2)10-5-12(24-3)11(17)4-9(10)6-23-7-20-15-13(23)14(18)21-16(19)22-15/h4-5,7-8H,6H2,1-3H3,(H4,18,19,21,22)
InChIKeyAIOSARROJVJYTM-UHFFFAOYSA-N
XLogP2.78
TPSA104.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.27
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(5-iodo-4-methoxy-2-propan-2-ylphenyl)methyl]purine-2,6-diamine?
The IUPAC name of 7-[(5-iodo-4-methoxy-2-propan-2-ylphenyl)methyl]purine-2,6-diamine (CID 71740910) is 7-[(5-iodo-4-methoxy-2-propan-2-ylphenyl)methyl]purine-2,6-diamine.
What is the SMILES notation for 7-[(5-iodo-4-methoxy-2-propan-2-ylphenyl)methyl]purine-2,6-diamine?
The canonical SMILES for 7-[(5-iodo-4-methoxy-2-propan-2-ylphenyl)methyl]purine-2,6-diamine is COc1cc(C(C)C)c(Cn2cnc3nc(N)nc(N)c32)cc1I.
What is the InChIKey of 7-[(5-iodo-4-methoxy-2-propan-2-ylphenyl)methyl]purine-2,6-diamine?
The InChIKey is AIOSARROJVJYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19IN6O/c1-8(2)10-5-12(24-3)11(17)4-9(10)6-23-7-20-15-13(23)14(18)21-16(19)22-15/h4-5,7-8H,6H2,1-3H3,(H4,18,19,21,22).
What are the key properties of 7-[(5-iodo-4-methoxy-2-propan-2-ylphenyl)methyl]purine-2,6-diamine?
7-[(5-iodo-4-methoxy-2-propan-2-ylphenyl)methyl]purine-2,6-diamine has a molecular weight of 438.27 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-iodo-4-methoxy-2-propan-2-ylphenyl)methyl]purine-2,6-diamine is sourced from PubChem (CID 71740910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).