2-bromo-N-(2,3-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine

C18H20BrN5O3 — CID 146574607

IUPAC2-bromo-N-(2,3-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine
SMILESCOc1cccc(Nc2nc(Br)nc3c2ncn3C2CCCCO2)c1OC
InChIInChI=1S/C18H20BrN5O3/c1-25-12-7-5-6-11(15(12)26-2)21-16-14-17(23-18(19)22-16)24(10-20-14)13-8-3-4-9-27-13/h5-7,10,13H,3-4,8-9H2,1-2H3,(H,21,22,23)
InChIKeyHWMKMAKYWGPZPJ-UHFFFAOYSA-N
MW434.29 g/mol
LogP4.05
Rot. Bonds5

About 2-bromo-N-(2,3-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine

2-bromo-N-(2,3-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine (PubChem CID 146574607) has the molecular formula C18H20BrN5O3 and a molecular weight of 434.29 g/mol. Its IUPAC name is 2-bromo-N-(2,3-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine.

Molecular Properties

Compound Name2-bromo-N-(2,3-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine
PubChem CID146574607
Molecular FormulaC18H20BrN5O3
Molecular Weight434.29 g/mol
Exact Mass433.07
IUPAC Name2-bromo-N-(2,3-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine
SMILESCOc1cccc(Nc2nc(Br)nc3c2ncn3C2CCCCO2)c1OC
InChIInChI=1S/C18H20BrN5O3/c1-25-12-7-5-6-11(15(12)26-2)21-16-14-17(23-18(19)22-16)24(10-20-14)13-8-3-4-9-27-13/h5-7,10,13H,3-4,8-9H2,1-2H3,(H,21,22,23)
InChIKeyHWMKMAKYWGPZPJ-UHFFFAOYSA-N
XLogP4.05
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2,3-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine?
The IUPAC name of 2-bromo-N-(2,3-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine (CID 146574607) is 2-bromo-N-(2,3-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine.
What is the SMILES notation for 2-bromo-N-(2,3-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine?
The canonical SMILES for 2-bromo-N-(2,3-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine is COc1cccc(Nc2nc(Br)nc3c2ncn3C2CCCCO2)c1OC.
What is the InChIKey of 2-bromo-N-(2,3-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine?
The InChIKey is HWMKMAKYWGPZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN5O3/c1-25-12-7-5-6-11(15(12)26-2)21-16-14-17(23-18(19)22-16)24(10-20-14)13-8-3-4-9-27-13/h5-7,10,13H,3-4,8-9H2,1-2H3,(H,21,22,23).
What are the key properties of 2-bromo-N-(2,3-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine?
2-bromo-N-(2,3-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine has a molecular weight of 434.29 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2,3-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine is sourced from PubChem (CID 146574607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).