9-[2-(4-methoxyphenyl)ethyl]-2-(3-phenylpropylsulfanyl)purin-6-amine

C23H25N5OS — CID 69336132

IUPAC9-[2-(4-methoxyphenyl)ethyl]-2-(3-phenylpropylsulfanyl)purin-6-amine
SMILESCOc1ccc(CCn2cnc3c(N)nc(SCCCc4ccccc4)nc32)cc1
InChIInChI=1S/C23H25N5OS/c1-29-19-11-9-18(10-12-19)13-14-28-16-25-20-21(24)26-23(27-22(20)28)30-15-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-12,16H,5,8,13-15H2,1H3,(H2,24,26,27)
InChIKeyDZYMVIKBFXBUBO-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.38
Rot. Bonds9

About 9-[2-(4-methoxyphenyl)ethyl]-2-(3-phenylpropylsulfanyl)purin-6-amine

9-[2-(4-methoxyphenyl)ethyl]-2-(3-phenylpropylsulfanyl)purin-6-amine (PubChem CID 69336132) has the molecular formula C23H25N5OS and a molecular weight of 419.55 g/mol. Its IUPAC name is 9-[2-(4-methoxyphenyl)ethyl]-2-(3-phenylpropylsulfanyl)purin-6-amine.

Molecular Properties

Compound Name9-[2-(4-methoxyphenyl)ethyl]-2-(3-phenylpropylsulfanyl)purin-6-amine
PubChem CID69336132
Molecular FormulaC23H25N5OS
Molecular Weight419.55 g/mol
Exact Mass419.18
IUPAC Name9-[2-(4-methoxyphenyl)ethyl]-2-(3-phenylpropylsulfanyl)purin-6-amine
SMILESCOc1ccc(CCn2cnc3c(N)nc(SCCCc4ccccc4)nc32)cc1
InChIInChI=1S/C23H25N5OS/c1-29-19-11-9-18(10-12-19)13-14-28-16-25-20-21(24)26-23(27-22(20)28)30-15-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-12,16H,5,8,13-15H2,1H3,(H2,24,26,27)
InChIKeyDZYMVIKBFXBUBO-UHFFFAOYSA-N
XLogP4.38
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-butylsulfanyl-9-[(2-nitrophenyl)methyl]purin-6-amine
CID 25222135
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
8-bromo-N-ethyl-9-(4-methoxyphenyl)-2-(3-phenylpropylsulfanyl)purin-6-amine
CID 18440560
9-benzyl-2-(4-methylphenyl)sulfanylpurin-6-amine
CID 18332690
4-methoxy-2-(3-phenylpropylsulfanyl)aniline
CID 79519157
9-ethyl-2-(2-phenylethoxy)purin-6-amine
CID 18440387
1-methoxy-4-(6-phenylhexyl)benzene
CID 54077830
9-[(E)-hept-4-enyl]-2-(2-phenylethoxy)purin-6-amine
CID 18440388
1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-(2-phenylethyl)imidazole
CID 86210837
1-methoxy-4-(3-phenylpropylsulfanyl)benzene;methyl acetate
CID 70396205
2-butoxy-9-[2-[4-(2-chloroethyl)phenoxy]ethyl]purin-6-amine
CID 23158497
5-[3-(4-methoxyphenyl)propyl]-2-phenylpyrazolo[4,3-d]pyrimidin-7-amine
CID 118708237

Frequently Asked Questions

What is the IUPAC name of 9-[2-(4-methoxyphenyl)ethyl]-2-(3-phenylpropylsulfanyl)purin-6-amine?
The IUPAC name of 9-[2-(4-methoxyphenyl)ethyl]-2-(3-phenylpropylsulfanyl)purin-6-amine (CID 69336132) is 9-[2-(4-methoxyphenyl)ethyl]-2-(3-phenylpropylsulfanyl)purin-6-amine.
What is the SMILES notation for 9-[2-(4-methoxyphenyl)ethyl]-2-(3-phenylpropylsulfanyl)purin-6-amine?
The canonical SMILES for 9-[2-(4-methoxyphenyl)ethyl]-2-(3-phenylpropylsulfanyl)purin-6-amine is COc1ccc(CCn2cnc3c(N)nc(SCCCc4ccccc4)nc32)cc1.
What is the InChIKey of 9-[2-(4-methoxyphenyl)ethyl]-2-(3-phenylpropylsulfanyl)purin-6-amine?
The InChIKey is DZYMVIKBFXBUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5OS/c1-29-19-11-9-18(10-12-19)13-14-28-16-25-20-21(24)26-23(27-22(20)28)30-15-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-12,16H,5,8,13-15H2,1H3,(H2,24,26,27).
What are the key properties of 9-[2-(4-methoxyphenyl)ethyl]-2-(3-phenylpropylsulfanyl)purin-6-amine?
9-[2-(4-methoxyphenyl)ethyl]-2-(3-phenylpropylsulfanyl)purin-6-amine has a molecular weight of 419.55 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(4-methoxyphenyl)ethyl]-2-(3-phenylpropylsulfanyl)purin-6-amine is sourced from PubChem (CID 69336132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).