2-[(3-amino-4-methoxyphenyl)methylsulfanyl]-9-ethyl-N,N-dimethylpurin-6-amine

C17H22N6OS — CID 66597066

IUPAC2-[(3-amino-4-methoxyphenyl)methylsulfanyl]-9-ethyl-N,N-dimethylpurin-6-amine
SMILESCCn1cnc2c(N(C)C)nc(SCc3ccc(OC)c(N)c3)nc21
InChIInChI=1S/C17H22N6OS/c1-5-23-10-19-14-15(22(2)3)20-17(21-16(14)23)25-9-11-6-7-13(24-4)12(18)8-11/h6-8,10H,5,9,18H2,1-4H3
InChIKeyBLEGCBXBFPDDJG-UHFFFAOYSA-N
MW358.47 g/mol
LogP2.80
Rot. Bonds6

About 2-[(3-amino-4-methoxyphenyl)methylsulfanyl]-9-ethyl-N,N-dimethylpurin-6-amine

2-[(3-amino-4-methoxyphenyl)methylsulfanyl]-9-ethyl-N,N-dimethylpurin-6-amine (PubChem CID 66597066) has the molecular formula C17H22N6OS and a molecular weight of 358.47 g/mol. Its IUPAC name is 2-[(3-amino-4-methoxyphenyl)methylsulfanyl]-9-ethyl-N,N-dimethylpurin-6-amine.

Molecular Properties

Compound Name2-[(3-amino-4-methoxyphenyl)methylsulfanyl]-9-ethyl-N,N-dimethylpurin-6-amine
PubChem CID66597066
Molecular FormulaC17H22N6OS
Molecular Weight358.47 g/mol
Exact Mass358.16
IUPAC Name2-[(3-amino-4-methoxyphenyl)methylsulfanyl]-9-ethyl-N,N-dimethylpurin-6-amine
SMILESCCn1cnc2c(N(C)C)nc(SCc3ccc(OC)c(N)c3)nc21
InChIInChI=1S/C17H22N6OS/c1-5-23-10-19-14-15(22(2)3)20-17(21-16(14)23)25-9-11-6-7-13(24-4)12(18)8-11/h6-8,10H,5,9,18H2,1-4H3
InChIKeyBLEGCBXBFPDDJG-UHFFFAOYSA-N
XLogP2.80
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-4-methoxyphenyl)methylsulfanyl]-9-ethyl-N,N-dimethylpurin-6-amine?
The IUPAC name of 2-[(3-amino-4-methoxyphenyl)methylsulfanyl]-9-ethyl-N,N-dimethylpurin-6-amine (CID 66597066) is 2-[(3-amino-4-methoxyphenyl)methylsulfanyl]-9-ethyl-N,N-dimethylpurin-6-amine.
What is the SMILES notation for 2-[(3-amino-4-methoxyphenyl)methylsulfanyl]-9-ethyl-N,N-dimethylpurin-6-amine?
The canonical SMILES for 2-[(3-amino-4-methoxyphenyl)methylsulfanyl]-9-ethyl-N,N-dimethylpurin-6-amine is CCn1cnc2c(N(C)C)nc(SCc3ccc(OC)c(N)c3)nc21.
What is the InChIKey of 2-[(3-amino-4-methoxyphenyl)methylsulfanyl]-9-ethyl-N,N-dimethylpurin-6-amine?
The InChIKey is BLEGCBXBFPDDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6OS/c1-5-23-10-19-14-15(22(2)3)20-17(21-16(14)23)25-9-11-6-7-13(24-4)12(18)8-11/h6-8,10H,5,9,18H2,1-4H3.
What are the key properties of 2-[(3-amino-4-methoxyphenyl)methylsulfanyl]-9-ethyl-N,N-dimethylpurin-6-amine?
2-[(3-amino-4-methoxyphenyl)methylsulfanyl]-9-ethyl-N,N-dimethylpurin-6-amine has a molecular weight of 358.47 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-4-methoxyphenyl)methylsulfanyl]-9-ethyl-N,N-dimethylpurin-6-amine is sourced from PubChem (CID 66597066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).