N-[(3-iodophenyl)methyl]-9-methyl-2-pyridin-4-ylsulfanylpurin-6-amine

C18H15IN6S — CID 10050552

IUPACN-[(3-iodophenyl)methyl]-9-methyl-2-pyridin-4-ylsulfanylpurin-6-amine
SMILESCn1cnc2c(NCc3cccc(I)c3)nc(Sc3ccncc3)nc21
InChIInChI=1S/C18H15IN6S/c1-25-11-22-15-16(21-10-12-3-2-4-13(19)9-12)23-18(24-17(15)25)26-14-5-7-20-8-6-14/h2-9,11H,10H2,1H3,(H,21,23,24)
InChIKeyIQIXQKYLZKCEFF-UHFFFAOYSA-N
MW474.33 g/mol
LogP4.13
Rot. Bonds5

About N-[(3-iodophenyl)methyl]-9-methyl-2-pyridin-4-ylsulfanylpurin-6-amine

N-[(3-iodophenyl)methyl]-9-methyl-2-pyridin-4-ylsulfanylpurin-6-amine (PubChem CID 10050552) has the molecular formula C18H15IN6S and a molecular weight of 474.33 g/mol. Its IUPAC name is N-[(3-iodophenyl)methyl]-9-methyl-2-pyridin-4-ylsulfanylpurin-6-amine.

Molecular Properties

Compound NameN-[(3-iodophenyl)methyl]-9-methyl-2-pyridin-4-ylsulfanylpurin-6-amine
PubChem CID10050552
Molecular FormulaC18H15IN6S
Molecular Weight474.33 g/mol
Exact Mass474.01
IUPAC NameN-[(3-iodophenyl)methyl]-9-methyl-2-pyridin-4-ylsulfanylpurin-6-amine
SMILESCn1cnc2c(NCc3cccc(I)c3)nc(Sc3ccncc3)nc21
InChIInChI=1S/C18H15IN6S/c1-25-11-22-15-16(21-10-12-3-2-4-13(19)9-12)23-18(24-17(15)25)26-14-5-7-20-8-6-14/h2-9,11H,10H2,1H3,(H,21,23,24)
InChIKeyIQIXQKYLZKCEFF-UHFFFAOYSA-N
XLogP4.13
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.33
LogP ≤ 54.13
H-Bond Donors ≤ 51
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 N-[(3-iodophenyl)methyl]-9-methyl-2-pyridin-4-ylsulfanylpurin-6-amine?
The IUPAC name of N-[(3-iodophenyl)methyl]-9-methyl-2-pyridin-4-ylsulfanylpurin-6-amine (CID 10050552) is N-[(3-iodophenyl)methyl]-9-methyl-2-pyridin-4-ylsulfanylpurin-6-amine.
What is the SMILES notation for N-[(3-iodophenyl)methyl]-9-methyl-2-pyridin-4-ylsulfanylpurin-6-amine?
The canonical SMILES for N-[(3-iodophenyl)methyl]-9-methyl-2-pyridin-4-ylsulfanylpurin-6-amine is Cn1cnc2c(NCc3cccc(I)c3)nc(Sc3ccncc3)nc21.
What is the InChIKey of N-[(3-iodophenyl)methyl]-9-methyl-2-pyridin-4-ylsulfanylpurin-6-amine?
The InChIKey is IQIXQKYLZKCEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15IN6S/c1-25-11-22-15-16(21-10-12-3-2-4-13(19)9-12)23-18(24-17(15)25)26-14-5-7-20-8-6-14/h2-9,11H,10H2,1H3,(H,21,23,24).
What are the key properties of N-[(3-iodophenyl)methyl]-9-methyl-2-pyridin-4-ylsulfanylpurin-6-amine?
N-[(3-iodophenyl)methyl]-9-methyl-2-pyridin-4-ylsulfanylpurin-6-amine has a molecular weight of 474.33 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-iodophenyl)methyl]-9-methyl-2-pyridin-4-ylsulfanylpurin-6-amine is sourced from PubChem (CID 10050552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).