N-(2-bromo-3-methoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine

C17H17BrIN5O2 — CID 146575136

IUPACN-(2-bromo-3-methoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine
SMILESCOc1cccc(Nc2nc(I)nc3c2ncn3C2CCCCO2)c1Br
InChIInChI=1S/C17H17BrIN5O2/c1-25-11-6-4-5-10(13(11)18)21-15-14-16(23-17(19)22-15)24(9-20-14)12-7-2-3-8-26-12/h4-6,9,12H,2-3,7-8H2,1H3,(H,21,22,23)
InChIKeyKFSGLQRWSJTPSU-UHFFFAOYSA-N
MW530.16 g/mol
LogP4.64
Rot. Bonds4

About N-(2-bromo-3-methoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine

N-(2-bromo-3-methoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine (PubChem CID 146575136) has the molecular formula C17H17BrIN5O2 and a molecular weight of 530.16 g/mol. Its IUPAC name is N-(2-bromo-3-methoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine.

Molecular Properties

Compound NameN-(2-bromo-3-methoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine
PubChem CID146575136
Molecular FormulaC17H17BrIN5O2
Molecular Weight530.16 g/mol
Exact Mass528.96
IUPAC NameN-(2-bromo-3-methoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine
SMILESCOc1cccc(Nc2nc(I)nc3c2ncn3C2CCCCO2)c1Br
InChIInChI=1S/C17H17BrIN5O2/c1-25-11-6-4-5-10(13(11)18)21-15-14-16(23-17(19)22-15)24(9-20-14)12-7-2-3-8-26-12/h4-6,9,12H,2-3,7-8H2,1H3,(H,21,22,23)
InChIKeyKFSGLQRWSJTPSU-UHFFFAOYSA-N
XLogP4.64
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.16
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(2-bromo-3-methoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-methoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine?
The IUPAC name of N-(2-bromo-3-methoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine (CID 146575136) is N-(2-bromo-3-methoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine.
What is the SMILES notation for N-(2-bromo-3-methoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine?
The canonical SMILES for N-(2-bromo-3-methoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine is COc1cccc(Nc2nc(I)nc3c2ncn3C2CCCCO2)c1Br.
What is the InChIKey of N-(2-bromo-3-methoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine?
The InChIKey is KFSGLQRWSJTPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrIN5O2/c1-25-11-6-4-5-10(13(11)18)21-15-14-16(23-17(19)22-15)24(9-20-14)12-7-2-3-8-26-12/h4-6,9,12H,2-3,7-8H2,1H3,(H,21,22,23).
What are the key properties of N-(2-bromo-3-methoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine?
N-(2-bromo-3-methoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine has a molecular weight of 530.16 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-methoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine is sourced from PubChem (CID 146575136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).