2-chloro-N-(2,4-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine

C18H20ClN5O3 — CID 146574556

IUPAC2-chloro-N-(2,4-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine
SMILESCOc1ccc(Nc2nc(Cl)nc3c2ncn3C2CCCCO2)c(OC)c1
InChIInChI=1S/C18H20ClN5O3/c1-25-11-6-7-12(13(9-11)26-2)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)
InChIKeyRGBVCUUWAXZPHD-UHFFFAOYSA-N
MW389.84 g/mol
LogP3.94
Rot. Bonds5

About 2-chloro-N-(2,4-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine

2-chloro-N-(2,4-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine (PubChem CID 146574556) has the molecular formula C18H20ClN5O3 and a molecular weight of 389.84 g/mol. Its IUPAC name is 2-chloro-N-(2,4-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine.

Molecular Properties

Compound Name2-chloro-N-(2,4-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine
PubChem CID146574556
Molecular FormulaC18H20ClN5O3
Molecular Weight389.84 g/mol
Exact Mass389.13
IUPAC Name2-chloro-N-(2,4-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine
SMILESCOc1ccc(Nc2nc(Cl)nc3c2ncn3C2CCCCO2)c(OC)c1
InChIInChI=1S/C18H20ClN5O3/c1-25-11-6-7-12(13(9-11)26-2)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)
InChIKeyRGBVCUUWAXZPHD-UHFFFAOYSA-N
XLogP3.94
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-chloro-N-(2,4-dimethoxyphenyl)-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 2-chloro-N-(2,4-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine?
The IUPAC name of 2-chloro-N-(2,4-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine (CID 146574556) is 2-chloro-N-(2,4-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine.
What is the SMILES notation for 2-chloro-N-(2,4-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine?
The canonical SMILES for 2-chloro-N-(2,4-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine is COc1ccc(Nc2nc(Cl)nc3c2ncn3C2CCCCO2)c(OC)c1.
What is the InChIKey of 2-chloro-N-(2,4-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine?
The InChIKey is RGBVCUUWAXZPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O3/c1-25-11-6-7-12(13(9-11)26-2)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 2-chloro-N-(2,4-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine?
2-chloro-N-(2,4-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine has a molecular weight of 389.84 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,4-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine is sourced from PubChem (CID 146574556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).