3-benzyl-8-[2-(4-chlorophenoxy)ethylsulfanyl]-7H-purin-6-imine

C20H18ClN5OS — CID 135475135

IUPAC3-benzyl-8-[2-(4-chlorophenoxy)ethylsulfanyl]-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2ccccc2)c2nc(SCCOc3ccc(Cl)cc3)[nH]c12
InChIInChI=1S/C20H18ClN5OS/c21-15-6-8-16(9-7-15)27-10-11-28-20-24-17-18(22)23-13-26(19(17)25-20)12-14-4-2-1-3-5-14/h1-9,13,22H,10-12H2,(H,24,25)/b22-18-
InChIKeyRPMHYJVRZRSVLV-PYCFMQQDSA-N
MW411.92 g/mol
LogP4.11
Rot. Bonds7

About 3-benzyl-8-[2-(4-chlorophenoxy)ethylsulfanyl]-7H-purin-6-imine

3-benzyl-8-[2-(4-chlorophenoxy)ethylsulfanyl]-7H-purin-6-imine (PubChem CID 135475135) has the molecular formula C20H18ClN5OS and a molecular weight of 411.92 g/mol. Its IUPAC name is 3-benzyl-8-[2-(4-chlorophenoxy)ethylsulfanyl]-7H-purin-6-imine.

Molecular Properties

Compound Name3-benzyl-8-[2-(4-chlorophenoxy)ethylsulfanyl]-7H-purin-6-imine
PubChem CID135475135
Molecular FormulaC20H18ClN5OS
Molecular Weight411.92 g/mol
Exact Mass411.09
IUPAC Name3-benzyl-8-[2-(4-chlorophenoxy)ethylsulfanyl]-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2ccccc2)c2nc(SCCOc3ccc(Cl)cc3)[nH]c12
InChIInChI=1S/C20H18ClN5OS/c21-15-6-8-16(9-7-15)27-10-11-28-20-24-17-18(22)23-13-26(19(17)25-20)12-14-4-2-1-3-5-14/h1-9,13,22H,10-12H2,(H,24,25)/b22-18-
InChIKeyRPMHYJVRZRSVLV-PYCFMQQDSA-N
XLogP4.11
TPSA79.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.92
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-[2-(4-chlorophenoxy)ethylsulfanyl]-7H-purin-6-imine?
The IUPAC name of 3-benzyl-8-[2-(4-chlorophenoxy)ethylsulfanyl]-7H-purin-6-imine (CID 135475135) is 3-benzyl-8-[2-(4-chlorophenoxy)ethylsulfanyl]-7H-purin-6-imine.
What is the SMILES notation for 3-benzyl-8-[2-(4-chlorophenoxy)ethylsulfanyl]-7H-purin-6-imine?
The canonical SMILES for 3-benzyl-8-[2-(4-chlorophenoxy)ethylsulfanyl]-7H-purin-6-imine is [H]/N=c1\ncn(Cc2ccccc2)c2nc(SCCOc3ccc(Cl)cc3)[nH]c12.
What is the InChIKey of 3-benzyl-8-[2-(4-chlorophenoxy)ethylsulfanyl]-7H-purin-6-imine?
The InChIKey is RPMHYJVRZRSVLV-PYCFMQQDSA-N. The full InChI is InChI=1S/C20H18ClN5OS/c21-15-6-8-16(9-7-15)27-10-11-28-20-24-17-18(22)23-13-26(19(17)25-20)12-14-4-2-1-3-5-14/h1-9,13,22H,10-12H2,(H,24,25)/b22-18-.
What are the key properties of 3-benzyl-8-[2-(4-chlorophenoxy)ethylsulfanyl]-7H-purin-6-imine?
3-benzyl-8-[2-(4-chlorophenoxy)ethylsulfanyl]-7H-purin-6-imine has a molecular weight of 411.92 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-[2-(4-chlorophenoxy)ethylsulfanyl]-7H-purin-6-imine is sourced from PubChem (CID 135475135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).