6-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]-N-hydroxyhexanamide

C19H24N6O3S — CID 145477727

IUPAC6-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]-N-hydroxyhexanamide
SMILESCOc1ccc(C)c(Sc2nc3c(N)ncnc3n2CCCCCC(=O)NO)c1
InChIInChI=1S/C19H24N6O3S/c1-12-7-8-13(28-2)10-14(12)29-19-23-16-17(20)21-11-22-18(16)25(19)9-5-3-4-6-15(26)24-27/h7-8,10-11,27H,3-6,9H2,1-2H3,(H,24,26)(H2,20,21,22)
InChIKeyILUQTYPKYBOVIE-UHFFFAOYSA-N
MW416.51 g/mol
LogP2.94
Rot. Bonds9

About 6-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]-N-hydroxyhexanamide

6-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]-N-hydroxyhexanamide (PubChem CID 145477727) has the molecular formula C19H24N6O3S and a molecular weight of 416.51 g/mol. Its IUPAC name is 6-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]-N-hydroxyhexanamide.

Molecular Properties

Compound Name6-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]-N-hydroxyhexanamide
PubChem CID145477727
Molecular FormulaC19H24N6O3S
Molecular Weight416.51 g/mol
Exact Mass416.16
IUPAC Name6-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]-N-hydroxyhexanamide
SMILESCOc1ccc(C)c(Sc2nc3c(N)ncnc3n2CCCCCC(=O)NO)c1
InChIInChI=1S/C19H24N6O3S/c1-12-7-8-13(28-2)10-14(12)29-19-23-16-17(20)21-11-22-18(16)25(19)9-5-3-4-6-15(26)24-27/h7-8,10-11,27H,3-6,9H2,1-2H3,(H,24,26)(H2,20,21,22)
InChIKeyILUQTYPKYBOVIE-UHFFFAOYSA-N
XLogP2.94
TPSA128.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-5-[8-(5-methoxy-2-methylphenyl)sulfanyl-6-(methylamino)purin-9-yl]pentanamide
CID 145477728
3-[2-[6-amino-8-[5-methoxy-2-(1H-pyrazol-5-yl)phenyl]sulfanylpurin-9-yl]ethylamino]-N-hydroxypropanamide
CID 122667921
3-[2-[6-amino-8-[2-(furan-2-yl)-5-methoxyphenyl]sulfanylpurin-9-yl]ethylamino]-N-hydroxypropanamide
CID 122667924
N-[2-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]ethyl]-N-(2-methylpropyl)methanesulfonamide
CID 71176954
9-(3-aminopropyl)-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine
CID 16737864
8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propylamino)propyl]purin-6-amine
CID 16737867
N-[3-[6-amino-8-(2-ethynyl-5-methoxyphenyl)sulfanylpurin-9-yl]propyl]methanesulfonamide
CID 122667828
N-[2-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]methanesulfonamide
CID 16737712
8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[2-(propylamino)ethyl]purin-6-amine
CID 16738429
tert-butyl 4-[3-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]propylamino]piperidine-1-carboxylate
CID 16737330
6-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethoxy]-N-hydroxyhexanamide
CID 25070189
7-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyheptanamide
CID 25070515

Frequently Asked Questions

What is the IUPAC name of 6-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]-N-hydroxyhexanamide?
The IUPAC name of 6-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]-N-hydroxyhexanamide (CID 145477727) is 6-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]-N-hydroxyhexanamide.
What is the SMILES notation for 6-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]-N-hydroxyhexanamide?
The canonical SMILES for 6-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]-N-hydroxyhexanamide is COc1ccc(C)c(Sc2nc3c(N)ncnc3n2CCCCCC(=O)NO)c1.
What is the InChIKey of 6-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]-N-hydroxyhexanamide?
The InChIKey is ILUQTYPKYBOVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3S/c1-12-7-8-13(28-2)10-14(12)29-19-23-16-17(20)21-11-22-18(16)25(19)9-5-3-4-6-15(26)24-27/h7-8,10-11,27H,3-6,9H2,1-2H3,(H,24,26)(H2,20,21,22).
What are the key properties of 6-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]-N-hydroxyhexanamide?
6-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]-N-hydroxyhexanamide has a molecular weight of 416.51 g/mol, XLogP of 2.94, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]-N-hydroxyhexanamide is sourced from PubChem (CID 145477727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).