4-[10-(2-chloro-8-methyl-6-methylsulfanylpurin-7-yl)decyl]morpholine;ethane

C25H46ClN5OS — CID 155689502

IUPAC4-[10-(2-chloro-8-methyl-6-methylsulfanylpurin-7-yl)decyl]morpholine;ethane
SMILESCC.CC.CSc1nc(Cl)nc2nc(C)n(CCCCCCCCCCN3CCOCC3)c12
InChIInChI=1S/C21H34ClN5OS.2C2H6/c1-17-23-19-18(20(29-2)25-21(22)24-19)27(17)12-10-8-6-4-3-5-7-9-11-26-13-15-28-16-14-26;2*1-2/h3-16H2,1-2H3;2*1-2H3
InChIKeyVPKVJYKVAQNYOR-UHFFFAOYSA-N
MW500.20 g/mol
LogP7.02
Rot. Bonds12

About 4-[10-(2-chloro-8-methyl-6-methylsulfanylpurin-7-yl)decyl]morpholine;ethane

4-[10-(2-chloro-8-methyl-6-methylsulfanylpurin-7-yl)decyl]morpholine;ethane (PubChem CID 155689502) has the molecular formula C25H46ClN5OS and a molecular weight of 500.20 g/mol. Its IUPAC name is 4-[10-(2-chloro-8-methyl-6-methylsulfanylpurin-7-yl)decyl]morpholine;ethane.

Molecular Properties

Compound Name4-[10-(2-chloro-8-methyl-6-methylsulfanylpurin-7-yl)decyl]morpholine;ethane
PubChem CID155689502
Molecular FormulaC25H46ClN5OS
Molecular Weight500.20 g/mol
Exact Mass499.31
IUPAC Name4-[10-(2-chloro-8-methyl-6-methylsulfanylpurin-7-yl)decyl]morpholine;ethane
SMILESCC.CC.CSc1nc(Cl)nc2nc(C)n(CCCCCCCCCCN3CCOCC3)c12
InChIInChI=1S/C21H34ClN5OS.2C2H6/c1-17-23-19-18(20(29-2)25-21(22)24-19)27(17)12-10-8-6-4-3-5-7-9-11-26-13-15-28-16-14-26;2*1-2/h3-16H2,1-2H3;2*1-2H3
InChIKeyVPKVJYKVAQNYOR-UHFFFAOYSA-N
XLogP7.02
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.20
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[10-(2-chloro-8-methyl-6-methylsulfanylpurin-7-yl)decyl]morpholine;ethane with MolForge

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Related Compounds

4-[16-(2-chloro-8-methyl-6-propan-2-ylsulfanylpurin-7-yl)hexadecyl]morpholine
CID 155689636
2,6-dichloro-7-[8-(2,6-dichloro-8-methylpurin-7-yl)octyl]-8-methylpurine
CID 155689631
4-(2-chloro-7,8-dimethylpurin-6-yl)morpholine
CID 162379156
2,6,7-trimethyl-1-(3-morpholin-4-ylpropyl)imidazo[4,5-c]pyridin-4-amine
CID 141069870
16-[10-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)decyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 15145347
4-hexylmorpholine
CID 3614751
4-(3-bromopropyl)morpholine
CID 13034048
4-chloro-6-methyl-N-(2-morpholin-4-ylethyl)-1,3,5-triazin-2-amine
CID 143985982
4-(3-methylsulfanylpropyl)morpholine
CID 2247110
ethane;4-morpholin-4-ylbutan-1-ol
CID 162683886
6-chloro-2-ethyl-5-methyl-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine
CID 79557316
(4-chlorophenyl)-dimethyl-(6-morpholin-4-ylhexyl)silane
CID 67892694

Frequently Asked Questions

What is the IUPAC name of 4-[10-(2-chloro-8-methyl-6-methylsulfanylpurin-7-yl)decyl]morpholine;ethane?
The IUPAC name of 4-[10-(2-chloro-8-methyl-6-methylsulfanylpurin-7-yl)decyl]morpholine;ethane (CID 155689502) is 4-[10-(2-chloro-8-methyl-6-methylsulfanylpurin-7-yl)decyl]morpholine;ethane.
What is the SMILES notation for 4-[10-(2-chloro-8-methyl-6-methylsulfanylpurin-7-yl)decyl]morpholine;ethane?
The canonical SMILES for 4-[10-(2-chloro-8-methyl-6-methylsulfanylpurin-7-yl)decyl]morpholine;ethane is CC.CC.CSc1nc(Cl)nc2nc(C)n(CCCCCCCCCCN3CCOCC3)c12.
What is the InChIKey of 4-[10-(2-chloro-8-methyl-6-methylsulfanylpurin-7-yl)decyl]morpholine;ethane?
The InChIKey is VPKVJYKVAQNYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34ClN5OS.2C2H6/c1-17-23-19-18(20(29-2)25-21(22)24-19)27(17)12-10-8-6-4-3-5-7-9-11-26-13-15-28-16-14-26;2*1-2/h3-16H2,1-2H3;2*1-2H3.
What are the key properties of 4-[10-(2-chloro-8-methyl-6-methylsulfanylpurin-7-yl)decyl]morpholine;ethane?
4-[10-(2-chloro-8-methyl-6-methylsulfanylpurin-7-yl)decyl]morpholine;ethane has a molecular weight of 500.20 g/mol, XLogP of 7.02, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-(2-chloro-8-methyl-6-methylsulfanylpurin-7-yl)decyl]morpholine;ethane is sourced from PubChem (CID 155689502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).