N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylsulfanyl-9-(oxolan-2-yl)purin-6-amine

C20H25N5O3S — CID 10525924

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylsulfanyl-9-(oxolan-2-yl)purin-6-amine
SMILESCOc1ccc(CCNc2nc(SC)nc3c2ncn3C2CCCO2)cc1OC
InChIInChI=1S/C20H25N5O3S/c1-26-14-7-6-13(11-15(14)27-2)8-9-21-18-17-19(24-20(23-18)29-3)25(12-22-17)16-5-4-10-28-16/h6-7,11-12,16H,4-5,8-10H2,1-3H3,(H,21,23,24)
InChIKeyXGOFXOZYLAZUOV-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.53
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylsulfanyl-9-(oxolan-2-yl)purin-6-amine

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylsulfanyl-9-(oxolan-2-yl)purin-6-amine (PubChem CID 10525924) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylsulfanyl-9-(oxolan-2-yl)purin-6-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylsulfanyl-9-(oxolan-2-yl)purin-6-amine
PubChem CID10525924
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylsulfanyl-9-(oxolan-2-yl)purin-6-amine
SMILESCOc1ccc(CCNc2nc(SC)nc3c2ncn3C2CCCO2)cc1OC
InChIInChI=1S/C20H25N5O3S/c1-26-14-7-6-13(11-15(14)27-2)8-9-21-18-17-19(24-20(23-18)29-3)25(12-22-17)16-5-4-10-28-16/h6-7,11-12,16H,4-5,8-10H2,1-3H3,(H,21,23,24)
InChIKeyXGOFXOZYLAZUOV-UHFFFAOYSA-N
XLogP3.53
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylsulfanyl-9-(oxolan-2-yl)purin-6-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylsulfanyl-9-(oxolan-2-yl)purin-6-amine (CID 10525924) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylsulfanyl-9-(oxolan-2-yl)purin-6-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylsulfanyl-9-(oxolan-2-yl)purin-6-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylsulfanyl-9-(oxolan-2-yl)purin-6-amine is COc1ccc(CCNc2nc(SC)nc3c2ncn3C2CCCO2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylsulfanyl-9-(oxolan-2-yl)purin-6-amine?
The InChIKey is XGOFXOZYLAZUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-26-14-7-6-13(11-15(14)27-2)8-9-21-18-17-19(24-20(23-18)29-3)25(12-22-17)16-5-4-10-28-16/h6-7,11-12,16H,4-5,8-10H2,1-3H3,(H,21,23,24).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylsulfanyl-9-(oxolan-2-yl)purin-6-amine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylsulfanyl-9-(oxolan-2-yl)purin-6-amine has a molecular weight of 415.52 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylsulfanyl-9-(oxolan-2-yl)purin-6-amine is sourced from PubChem (CID 10525924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).