4-[16-(2-chloro-8-methyl-6-propan-2-ylsulfanylpurin-7-yl)hexadecyl]morpholine

C29H50ClN5OS — CID 155689636

IUPAC4-[16-(2-chloro-8-methyl-6-propan-2-ylsulfanylpurin-7-yl)hexadecyl]morpholine
SMILESCc1nc2nc(Cl)nc(SC(C)C)c2n1CCCCCCCCCCCCCCCCN1CCOCC1
InChIInChI=1S/C29H50ClN5OS/c1-24(2)37-28-26-27(32-29(30)33-28)31-25(3)35(26)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-34-20-22-36-23-21-34/h24H,4-23H2,1-3H3
InChIKeyHETKFVQIDLNXLG-UHFFFAOYSA-N
MW552.27 g/mol
LogP8.08
Rot. Bonds19

About 4-[16-(2-chloro-8-methyl-6-propan-2-ylsulfanylpurin-7-yl)hexadecyl]morpholine

4-[16-(2-chloro-8-methyl-6-propan-2-ylsulfanylpurin-7-yl)hexadecyl]morpholine (PubChem CID 155689636) has the molecular formula C29H50ClN5OS and a molecular weight of 552.27 g/mol. Its IUPAC name is 4-[16-(2-chloro-8-methyl-6-propan-2-ylsulfanylpurin-7-yl)hexadecyl]morpholine.

Molecular Properties

Compound Name4-[16-(2-chloro-8-methyl-6-propan-2-ylsulfanylpurin-7-yl)hexadecyl]morpholine
PubChem CID155689636
Molecular FormulaC29H50ClN5OS
Molecular Weight552.27 g/mol
Exact Mass551.34
IUPAC Name4-[16-(2-chloro-8-methyl-6-propan-2-ylsulfanylpurin-7-yl)hexadecyl]morpholine
SMILESCc1nc2nc(Cl)nc(SC(C)C)c2n1CCCCCCCCCCCCCCCCN1CCOCC1
InChIInChI=1S/C29H50ClN5OS/c1-24(2)37-28-26-27(32-29(30)33-28)31-25(3)35(26)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-34-20-22-36-23-21-34/h24H,4-23H2,1-3H3
InChIKeyHETKFVQIDLNXLG-UHFFFAOYSA-N
XLogP8.08
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.27
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[10-(2-chloro-8-methyl-6-methylsulfanylpurin-7-yl)decyl]morpholine;ethane
CID 155689502
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-[3-(6-chloro-2-propan-2-ylbenzimidazol-1-yl)propyl]morpholine
CID 46309516
4-hexylmorpholine
CID 3614751
4-chloro-6-methyl-N-(2-morpholin-4-ylethyl)-1,3,5-triazin-2-amine
CID 143985982
6-chloro-2-ethyl-5-methyl-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine
CID 79557316
3-morpholin-4-yl-N-[1-(4-propan-2-ylphenyl)ethyl]propan-1-amine
CID 43205019
(4-chlorophenyl)-dimethyl-(6-morpholin-4-ylhexyl)silane
CID 67892694
4-[3-(4-propan-2-ylphenyl)propyl]morpholine
CID 146185786

Frequently Asked Questions

What is the IUPAC name of 4-[16-(2-chloro-8-methyl-6-propan-2-ylsulfanylpurin-7-yl)hexadecyl]morpholine?
The IUPAC name of 4-[16-(2-chloro-8-methyl-6-propan-2-ylsulfanylpurin-7-yl)hexadecyl]morpholine (CID 155689636) is 4-[16-(2-chloro-8-methyl-6-propan-2-ylsulfanylpurin-7-yl)hexadecyl]morpholine.
What is the SMILES notation for 4-[16-(2-chloro-8-methyl-6-propan-2-ylsulfanylpurin-7-yl)hexadecyl]morpholine?
The canonical SMILES for 4-[16-(2-chloro-8-methyl-6-propan-2-ylsulfanylpurin-7-yl)hexadecyl]morpholine is Cc1nc2nc(Cl)nc(SC(C)C)c2n1CCCCCCCCCCCCCCCCN1CCOCC1.
What is the InChIKey of 4-[16-(2-chloro-8-methyl-6-propan-2-ylsulfanylpurin-7-yl)hexadecyl]morpholine?
The InChIKey is HETKFVQIDLNXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50ClN5OS/c1-24(2)37-28-26-27(32-29(30)33-28)31-25(3)35(26)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-34-20-22-36-23-21-34/h24H,4-23H2,1-3H3.
What are the key properties of 4-[16-(2-chloro-8-methyl-6-propan-2-ylsulfanylpurin-7-yl)hexadecyl]morpholine?
4-[16-(2-chloro-8-methyl-6-propan-2-ylsulfanylpurin-7-yl)hexadecyl]morpholine has a molecular weight of 552.27 g/mol, XLogP of 8.08, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[16-(2-chloro-8-methyl-6-propan-2-ylsulfanylpurin-7-yl)hexadecyl]morpholine is sourced from PubChem (CID 155689636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).