3-[(4-iodo-2-methoxy-3-pyridinyl)methyl]-8-(2-methylphenyl)-7H-purin-6-imine

C19H17IN6O — CID 155461586

IUPAC3-[(4-iodo-2-methoxy-3-pyridinyl)methyl]-8-(2-methylphenyl)-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2c(I)ccnc2OC)c2nc(-c3ccccc3C)[nH]c12
InChIInChI=1S/C19H17IN6O/c1-11-5-3-4-6-12(11)17-24-15-16(21)23-10-26(18(15)25-17)9-13-14(20)7-8-22-19(13)27-2/h3-8,10,21H,9H2,1-2H3,(H,24,25)/b21-16-
InChIKeyXKAJYURYWXOKRX-PGMHBOJBSA-N
MW472.29 g/mol
LogP3.27
Rot. Bonds4

About 3-[(4-iodo-2-methoxy-3-pyridinyl)methyl]-8-(2-methylphenyl)-7H-purin-6-imine

3-[(4-iodo-2-methoxy-3-pyridinyl)methyl]-8-(2-methylphenyl)-7H-purin-6-imine (PubChem CID 155461586) has the molecular formula C19H17IN6O and a molecular weight of 472.29 g/mol. Its IUPAC name is 3-[(4-iodo-2-methoxy-3-pyridinyl)methyl]-8-(2-methylphenyl)-7H-purin-6-imine.

Molecular Properties

Compound Name3-[(4-iodo-2-methoxy-3-pyridinyl)methyl]-8-(2-methylphenyl)-7H-purin-6-imine
PubChem CID155461586
Molecular FormulaC19H17IN6O
Molecular Weight472.29 g/mol
Exact Mass472.05
IUPAC Name3-[(4-iodo-2-methoxy-3-pyridinyl)methyl]-8-(2-methylphenyl)-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2c(I)ccnc2OC)c2nc(-c3ccccc3C)[nH]c12
InChIInChI=1S/C19H17IN6O/c1-11-5-3-4-6-12(11)17-24-15-16(21)23-10-26(18(15)25-17)9-13-14(20)7-8-22-19(13)27-2/h3-8,10,21H,9H2,1-2H3,(H,24,25)/b21-16-
InChIKeyXKAJYURYWXOKRX-PGMHBOJBSA-N
XLogP3.27
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.29
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-iodo-2-methoxy-3-pyridinyl)methyl]-8-(2-methylphenyl)-7H-purin-6-imine?
The IUPAC name of 3-[(4-iodo-2-methoxy-3-pyridinyl)methyl]-8-(2-methylphenyl)-7H-purin-6-imine (CID 155461586) is 3-[(4-iodo-2-methoxy-3-pyridinyl)methyl]-8-(2-methylphenyl)-7H-purin-6-imine.
What is the SMILES notation for 3-[(4-iodo-2-methoxy-3-pyridinyl)methyl]-8-(2-methylphenyl)-7H-purin-6-imine?
The canonical SMILES for 3-[(4-iodo-2-methoxy-3-pyridinyl)methyl]-8-(2-methylphenyl)-7H-purin-6-imine is [H]/N=c1\ncn(Cc2c(I)ccnc2OC)c2nc(-c3ccccc3C)[nH]c12.
What is the InChIKey of 3-[(4-iodo-2-methoxy-3-pyridinyl)methyl]-8-(2-methylphenyl)-7H-purin-6-imine?
The InChIKey is XKAJYURYWXOKRX-PGMHBOJBSA-N. The full InChI is InChI=1S/C19H17IN6O/c1-11-5-3-4-6-12(11)17-24-15-16(21)23-10-26(18(15)25-17)9-13-14(20)7-8-22-19(13)27-2/h3-8,10,21H,9H2,1-2H3,(H,24,25)/b21-16-.
What are the key properties of 3-[(4-iodo-2-methoxy-3-pyridinyl)methyl]-8-(2-methylphenyl)-7H-purin-6-imine?
3-[(4-iodo-2-methoxy-3-pyridinyl)methyl]-8-(2-methylphenyl)-7H-purin-6-imine has a molecular weight of 472.29 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-iodo-2-methoxy-3-pyridinyl)methyl]-8-(2-methylphenyl)-7H-purin-6-imine is sourced from PubChem (CID 155461586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).