N-(2,5-dimethoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine

C18H20IN5O3 — CID 146575045

IUPACN-(2,5-dimethoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine
SMILESCOc1ccc(OC)c(Nc2nc(I)nc3c2ncn3C2CCCCO2)c1
InChIInChI=1S/C18H20IN5O3/c1-25-11-6-7-13(26-2)12(9-11)21-16-15-17(23-18(19)22-16)24(10-20-15)14-5-3-4-8-27-14/h6-7,9-10,14H,3-5,8H2,1-2H3,(H,21,22,23)
InChIKeyPPDDYJRREKYDEC-UHFFFAOYSA-N
MW481.29 g/mol
LogP3.89
Rot. Bonds5

About N-(2,5-dimethoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine

N-(2,5-dimethoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine (PubChem CID 146575045) has the molecular formula C18H20IN5O3 and a molecular weight of 481.29 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine
PubChem CID146575045
Molecular FormulaC18H20IN5O3
Molecular Weight481.29 g/mol
Exact Mass481.06
IUPAC NameN-(2,5-dimethoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine
SMILESCOc1ccc(OC)c(Nc2nc(I)nc3c2ncn3C2CCCCO2)c1
InChIInChI=1S/C18H20IN5O3/c1-25-11-6-7-13(26-2)12(9-11)21-16-15-17(23-18(19)22-16)24(10-20-15)14-5-3-4-8-27-14/h6-7,9-10,14H,3-5,8H2,1-2H3,(H,21,22,23)
InChIKeyPPDDYJRREKYDEC-UHFFFAOYSA-N
XLogP3.89
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.29
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(2,5-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine
CID 146574775
6-N-(2,5-dimethoxyphenyl)-9-(oxolan-2-yl)purine-2,6-diamine
CID 146575033
2-bromo-N-(2,5-dimethoxyphenyl)-9-(oxolan-2-yl)purin-6-amine
CID 146574819
N-(2-bromo-3-methoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine
CID 146575136
5-[[2-iodo-9-(oxan-2-yl)purin-6-yl]amino]-2-methoxyphenol
CID 146574566
2-chloro-N-(2,4-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine
CID 146574556
3-[[2-iodo-9-(oxan-2-yl)purin-6-yl]amino]-2-methoxyphenol
CID 146574778
N-(2-ethoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine
CID 146575249
2-[[2-fluoro-9-(oxolan-2-yl)purin-6-yl]amino]-4-methoxyphenol
CID 146575052
2-fluoro-9-(oxolan-2-yl)-N-(2,3,5-trimethoxyphenyl)purin-6-amine
CID 162441190
2-bromo-N-(2,3-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine
CID 146574607
N-cyclopropyl-2-iodo-9-(oxan-2-yl)purin-6-amine
CID 141152403

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine?
The IUPAC name of N-(2,5-dimethoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine (CID 146575045) is N-(2,5-dimethoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine is COc1ccc(OC)c(Nc2nc(I)nc3c2ncn3C2CCCCO2)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine?
The InChIKey is PPDDYJRREKYDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20IN5O3/c1-25-11-6-7-13(26-2)12(9-11)21-16-15-17(23-18(19)22-16)24(10-20-15)14-5-3-4-8-27-14/h6-7,9-10,14H,3-5,8H2,1-2H3,(H,21,22,23).
What are the key properties of N-(2,5-dimethoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine?
N-(2,5-dimethoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine has a molecular weight of 481.29 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine is sourced from PubChem (CID 146575045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).