N-(3-bromophenyl)-2-iodo-9-propan-2-ylpurin-6-amine

C14H13BrIN5 — CID 10647526

IUPACN-(3-bromophenyl)-2-iodo-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(Nc3cccc(Br)c3)nc(I)nc21
InChIInChI=1S/C14H13BrIN5/c1-8(2)21-7-17-11-12(19-14(16)20-13(11)21)18-10-5-3-4-9(15)6-10/h3-8H,1-2H3,(H,18,19,20)
InChIKeyHPPOCVXCOVVNJO-UHFFFAOYSA-N
MW458.10 g/mol
LogP4.52
Rot. Bonds3

About N-(3-bromophenyl)-2-iodo-9-propan-2-ylpurin-6-amine

N-(3-bromophenyl)-2-iodo-9-propan-2-ylpurin-6-amine (PubChem CID 10647526) has the molecular formula C14H13BrIN5 and a molecular weight of 458.10 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-iodo-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-iodo-9-propan-2-ylpurin-6-amine
PubChem CID10647526
Molecular FormulaC14H13BrIN5
Molecular Weight458.10 g/mol
Exact Mass456.94
IUPAC NameN-(3-bromophenyl)-2-iodo-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(Nc3cccc(Br)c3)nc(I)nc21
InChIInChI=1S/C14H13BrIN5/c1-8(2)21-7-17-11-12(19-14(16)20-13(11)21)18-10-5-3-4-9(15)6-10/h3-8H,1-2H3,(H,18,19,20)
InChIKeyHPPOCVXCOVVNJO-UHFFFAOYSA-N
XLogP4.52
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.10
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-bromophenyl)-2-iodo-9-propan-2-ylpurin-6-amine?
The IUPAC name of N-(3-bromophenyl)-2-iodo-9-propan-2-ylpurin-6-amine (CID 10647526) is N-(3-bromophenyl)-2-iodo-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for N-(3-bromophenyl)-2-iodo-9-propan-2-ylpurin-6-amine?
The canonical SMILES for N-(3-bromophenyl)-2-iodo-9-propan-2-ylpurin-6-amine is CC(C)n1cnc2c(Nc3cccc(Br)c3)nc(I)nc21.
What is the InChIKey of N-(3-bromophenyl)-2-iodo-9-propan-2-ylpurin-6-amine?
The InChIKey is HPPOCVXCOVVNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrIN5/c1-8(2)21-7-17-11-12(19-14(16)20-13(11)21)18-10-5-3-4-9(15)6-10/h3-8H,1-2H3,(H,18,19,20).
What are the key properties of N-(3-bromophenyl)-2-iodo-9-propan-2-ylpurin-6-amine?
N-(3-bromophenyl)-2-iodo-9-propan-2-ylpurin-6-amine has a molecular weight of 458.10 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-iodo-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 10647526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).