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'}

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Related Compounds

3-[[2-iodo-9-(oxan-2-yl)purin-6-yl]amino]-2-methoxyphenol
CID 146574778
N-(2,5-dimethoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine
CID 146575045
N-(2-ethoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine
CID 146575249
2-bromo-N-(2,3-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine
CID 146574607
5-[[2-iodo-9-(oxan-2-yl)purin-6-yl]amino]-2-methoxyphenol
CID 146574566
N-(2,3-dichlorophenyl)-2-iodo-9-(oxolan-2-yl)purin-6-amine
CID 146574757
N-(2,3-dimethoxyphenyl)-2-fluoro-9-(oxepan-2-yl)purin-6-amine
CID 162440937
N-(2-chloro-3-methoxyphenyl)-2-fluoro-9-(oxan-2-yl)purin-6-amine
CID 146575313
2-bromo-N-(2,5-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine
CID 146574775
2-bromo-N-(2,5-dimethoxyphenyl)-9-(oxolan-2-yl)purin-6-amine
CID 146574819
N-cyclopropyl-2-iodo-9-(oxan-2-yl)purin-6-amine
CID 141152403
2-chloro-N-(2,4-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine
CID 146574556

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).