2-iodo-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine

C16H18IN5O — CID 10693555

IUPAC2-iodo-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine
SMILESCOc1ccc(CNc2nc(I)nc3c2ncn3C(C)C)cc1
InChIInChI=1S/C16H18IN5O/c1-10(2)22-9-19-13-14(20-16(17)21-15(13)22)18-8-11-4-6-12(23-3)7-5-11/h4-7,9-10H,8H2,1-3H3,(H,18,20,21)
InChIKeyPLSSLVATCDUZNW-UHFFFAOYSA-N
MW423.26 g/mol
LogP3.63
Rot. Bonds5

About 2-iodo-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine

2-iodo-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine (PubChem CID 10693555) has the molecular formula C16H18IN5O and a molecular weight of 423.26 g/mol. Its IUPAC name is 2-iodo-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound Name2-iodo-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine
PubChem CID10693555
Molecular FormulaC16H18IN5O
Molecular Weight423.26 g/mol
Exact Mass423.06
IUPAC Name2-iodo-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine
SMILESCOc1ccc(CNc2nc(I)nc3c2ncn3C(C)C)cc1
InChIInChI=1S/C16H18IN5O/c1-10(2)22-9-19-13-14(20-16(17)21-15(13)22)18-8-11-4-6-12(23-3)7-5-11/h4-7,9-10H,8H2,1-3H3,(H,18,20,21)
InChIKeyPLSSLVATCDUZNW-UHFFFAOYSA-N
XLogP3.63
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.26
LogP ≤ 53.63
H-Bond Donors ≤ 51
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 2-iodo-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine?
The IUPAC name of 2-iodo-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine (CID 10693555) is 2-iodo-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for 2-iodo-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine?
The canonical SMILES for 2-iodo-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine is COc1ccc(CNc2nc(I)nc3c2ncn3C(C)C)cc1.
What is the InChIKey of 2-iodo-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine?
The InChIKey is PLSSLVATCDUZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18IN5O/c1-10(2)22-9-19-13-14(20-16(17)21-15(13)22)18-8-11-4-6-12(23-3)7-5-11/h4-7,9-10H,8H2,1-3H3,(H,18,20,21).
What are the key properties of 2-iodo-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine?
2-iodo-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine has a molecular weight of 423.26 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 10693555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).