N-hydroxy-5-[8-(5-methoxy-2-methylphenyl)sulfanyl-6-(methylamino)purin-9-yl]pentanamide

C19H24N6O3S — CID 145477728

IUPACN-hydroxy-5-[8-(5-methoxy-2-methylphenyl)sulfanyl-6-(methylamino)purin-9-yl]pentanamide
SMILESCNc1ncnc2c1nc(Sc1cc(OC)ccc1C)n2CCCCC(=O)NO
InChIInChI=1S/C19H24N6O3S/c1-12-7-8-13(28-3)10-14(12)29-19-23-16-17(20-2)21-11-22-18(16)25(19)9-5-4-6-15(26)24-27/h7-8,10-11,27H,4-6,9H2,1-3H3,(H,24,26)(H,20,21,22)
InChIKeyYYMYWCHROYWZMQ-UHFFFAOYSA-N
MW416.51 g/mol
LogP3.01
Rot. Bonds9

About N-hydroxy-5-[8-(5-methoxy-2-methylphenyl)sulfanyl-6-(methylamino)purin-9-yl]pentanamide

N-hydroxy-5-[8-(5-methoxy-2-methylphenyl)sulfanyl-6-(methylamino)purin-9-yl]pentanamide (PubChem CID 145477728) has the molecular formula C19H24N6O3S and a molecular weight of 416.51 g/mol. Its IUPAC name is N-hydroxy-5-[8-(5-methoxy-2-methylphenyl)sulfanyl-6-(methylamino)purin-9-yl]pentanamide.

Molecular Properties

Compound NameN-hydroxy-5-[8-(5-methoxy-2-methylphenyl)sulfanyl-6-(methylamino)purin-9-yl]pentanamide
PubChem CID145477728
Molecular FormulaC19H24N6O3S
Molecular Weight416.51 g/mol
Exact Mass416.16
IUPAC NameN-hydroxy-5-[8-(5-methoxy-2-methylphenyl)sulfanyl-6-(methylamino)purin-9-yl]pentanamide
SMILESCNc1ncnc2c1nc(Sc1cc(OC)ccc1C)n2CCCCC(=O)NO
InChIInChI=1S/C19H24N6O3S/c1-12-7-8-13(28-3)10-14(12)29-19-23-16-17(20-2)21-11-22-18(16)25(19)9-5-4-6-15(26)24-27/h7-8,10-11,27H,4-6,9H2,1-3H3,(H,24,26)(H,20,21,22)
InChIKeyYYMYWCHROYWZMQ-UHFFFAOYSA-N
XLogP3.01
TPSA114.19 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 ≤ 53.01
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

6-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]-N-hydroxyhexanamide
CID 145477727
3-[2-[6-amino-8-[2-(furan-2-yl)-5-methoxyphenyl]sulfanylpurin-9-yl]ethylamino]-N-hydroxypropanamide
CID 122667924
3-[2-[6-amino-8-[5-methoxy-2-(1H-pyrazol-5-yl)phenyl]sulfanylpurin-9-yl]ethylamino]-N-hydroxypropanamide
CID 122667921
ethane;N-hydroxy-5-[2-[4-(methylamino)-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethylamino]pentanamide
CID 145477719
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
2-chloro-8-(5-methoxy-2-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine;ethane
CID 143496328
8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[2-(propylamino)ethyl]purin-6-amine
CID 16738429
1-[4-[2-[6-amino-8-(2-bromo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]piperidin-1-yl]ethanone
CID 68675027
2-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl 4-methylbenzenesulfonate
CID 87785193
6-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethoxy]-N-hydroxyhexanamide
CID 25070189

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-5-[8-(5-methoxy-2-methylphenyl)sulfanyl-6-(methylamino)purin-9-yl]pentanamide?
The IUPAC name of N-hydroxy-5-[8-(5-methoxy-2-methylphenyl)sulfanyl-6-(methylamino)purin-9-yl]pentanamide (CID 145477728) is N-hydroxy-5-[8-(5-methoxy-2-methylphenyl)sulfanyl-6-(methylamino)purin-9-yl]pentanamide.
What is the SMILES notation for N-hydroxy-5-[8-(5-methoxy-2-methylphenyl)sulfanyl-6-(methylamino)purin-9-yl]pentanamide?
The canonical SMILES for N-hydroxy-5-[8-(5-methoxy-2-methylphenyl)sulfanyl-6-(methylamino)purin-9-yl]pentanamide is CNc1ncnc2c1nc(Sc1cc(OC)ccc1C)n2CCCCC(=O)NO.
What is the InChIKey of N-hydroxy-5-[8-(5-methoxy-2-methylphenyl)sulfanyl-6-(methylamino)purin-9-yl]pentanamide?
The InChIKey is YYMYWCHROYWZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3S/c1-12-7-8-13(28-3)10-14(12)29-19-23-16-17(20-2)21-11-22-18(16)25(19)9-5-4-6-15(26)24-27/h7-8,10-11,27H,4-6,9H2,1-3H3,(H,24,26)(H,20,21,22).
What are the key properties of N-hydroxy-5-[8-(5-methoxy-2-methylphenyl)sulfanyl-6-(methylamino)purin-9-yl]pentanamide?
N-hydroxy-5-[8-(5-methoxy-2-methylphenyl)sulfanyl-6-(methylamino)purin-9-yl]pentanamide has a molecular weight of 416.51 g/mol, XLogP of 3.01, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-5-[8-(5-methoxy-2-methylphenyl)sulfanyl-6-(methylamino)purin-9-yl]pentanamide is sourced from PubChem (CID 145477728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).