2-iodo-N-phenyl-9-propan-2-ylpurin-6-amine

C14H14IN5 — CID 11794083

IUPAC2-iodo-N-phenyl-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(Nc3ccccc3)nc(I)nc21
InChIInChI=1S/C14H14IN5/c1-9(2)20-8-16-11-12(18-14(15)19-13(11)20)17-10-6-4-3-5-7-10/h3-9H,1-2H3,(H,17,18,19)
InChIKeyMVAHRZYCSXXJMD-UHFFFAOYSA-N
MW379.21 g/mol
LogP3.76
Rot. Bonds3

About 2-iodo-N-phenyl-9-propan-2-ylpurin-6-amine

2-iodo-N-phenyl-9-propan-2-ylpurin-6-amine (PubChem CID 11794083) has the molecular formula C14H14IN5 and a molecular weight of 379.21 g/mol. Its IUPAC name is 2-iodo-N-phenyl-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound Name2-iodo-N-phenyl-9-propan-2-ylpurin-6-amine
PubChem CID11794083
Molecular FormulaC14H14IN5
Molecular Weight379.21 g/mol
Exact Mass379.03
IUPAC Name2-iodo-N-phenyl-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(Nc3ccccc3)nc(I)nc21
InChIInChI=1S/C14H14IN5/c1-9(2)20-8-16-11-12(18-14(15)19-13(11)20)17-10-6-4-3-5-7-10/h3-9H,1-2H3,(H,17,18,19)
InChIKeyMVAHRZYCSXXJMD-UHFFFAOYSA-N
XLogP3.76
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.21
LogP ≤ 53.76
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 2-iodo-N-phenyl-9-propan-2-ylpurin-6-amine?
The IUPAC name of 2-iodo-N-phenyl-9-propan-2-ylpurin-6-amine (CID 11794083) is 2-iodo-N-phenyl-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for 2-iodo-N-phenyl-9-propan-2-ylpurin-6-amine?
The canonical SMILES for 2-iodo-N-phenyl-9-propan-2-ylpurin-6-amine is CC(C)n1cnc2c(Nc3ccccc3)nc(I)nc21.
What is the InChIKey of 2-iodo-N-phenyl-9-propan-2-ylpurin-6-amine?
The InChIKey is MVAHRZYCSXXJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14IN5/c1-9(2)20-8-16-11-12(18-14(15)19-13(11)20)17-10-6-4-3-5-7-10/h3-9H,1-2H3,(H,17,18,19).
What are the key properties of 2-iodo-N-phenyl-9-propan-2-ylpurin-6-amine?
2-iodo-N-phenyl-9-propan-2-ylpurin-6-amine has a molecular weight of 379.21 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-phenyl-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 11794083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).