3-[2-[6-amino-8-[2-(furan-2-yl)-5-methoxyphenyl]sulfanylpurin-9-yl]ethylamino]-N-hydroxypropanamide

C21H23N7O4S — CID 122667924

IUPAC3-[2-[6-amino-8-[2-(furan-2-yl)-5-methoxyphenyl]sulfanylpurin-9-yl]ethylamino]-N-hydroxypropanamide
SMILESCOc1ccc(-c2ccco2)c(Sc2nc3c(N)ncnc3n2CCNCCC(=O)NO)c1
InChIInChI=1S/C21H23N7O4S/c1-31-13-4-5-14(15-3-2-10-32-15)16(11-13)33-21-26-18-19(22)24-12-25-20(18)28(21)9-8-23-7-6-17(29)27-30/h2-5,10-12,23,30H,6-9H2,1H3,(H,27,29)(H2,22,24,25)
InChIKeyKDXJGKZWRIWKHB-UHFFFAOYSA-N
MW469.53 g/mol
LogP2.31
Rot. Bonds10

About 3-[2-[6-amino-8-[2-(furan-2-yl)-5-methoxyphenyl]sulfanylpurin-9-yl]ethylamino]-N-hydroxypropanamide

3-[2-[6-amino-8-[2-(furan-2-yl)-5-methoxyphenyl]sulfanylpurin-9-yl]ethylamino]-N-hydroxypropanamide (PubChem CID 122667924) has the molecular formula C21H23N7O4S and a molecular weight of 469.53 g/mol. Its IUPAC name is 3-[2-[6-amino-8-[2-(furan-2-yl)-5-methoxyphenyl]sulfanylpurin-9-yl]ethylamino]-N-hydroxypropanamide.

Molecular Properties

Compound Name3-[2-[6-amino-8-[2-(furan-2-yl)-5-methoxyphenyl]sulfanylpurin-9-yl]ethylamino]-N-hydroxypropanamide
PubChem CID122667924
Molecular FormulaC21H23N7O4S
Molecular Weight469.53 g/mol
Exact Mass469.15
IUPAC Name3-[2-[6-amino-8-[2-(furan-2-yl)-5-methoxyphenyl]sulfanylpurin-9-yl]ethylamino]-N-hydroxypropanamide
SMILESCOc1ccc(-c2ccco2)c(Sc2nc3c(N)ncnc3n2CCNCCC(=O)NO)c1
InChIInChI=1S/C21H23N7O4S/c1-31-13-4-5-14(15-3-2-10-32-15)16(11-13)33-21-26-18-19(22)24-12-25-20(18)28(21)9-8-23-7-6-17(29)27-30/h2-5,10-12,23,30H,6-9H2,1H3,(H,27,29)(H2,22,24,25)
InChIKeyKDXJGKZWRIWKHB-UHFFFAOYSA-N
XLogP2.31
TPSA153.35 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.53
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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

3-[2-[6-amino-8-[5-methoxy-2-(1H-pyrazol-5-yl)phenyl]sulfanylpurin-9-yl]ethylamino]-N-hydroxypropanamide
CID 122667921
6-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]-N-hydroxyhexanamide
CID 145477727
9-[2-(2,2-dimethylpropylamino)ethyl]-8-[5-methoxy-2-(5-methylfuran-2-yl)phenyl]sulfanylpurin-6-amine
CID 122667961
8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[2-(propylamino)ethyl]purin-6-amine
CID 16738429
9-[2-(ethylamino)ethyl]-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine
CID 121353045
6-amino-8-[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]sulfanyl-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine
CID 122667824
N-hydroxy-5-[8-(5-methoxy-2-methylphenyl)sulfanyl-6-(methylamino)purin-9-yl]pentanamide
CID 145477728
N-[2-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]methanesulfonamide
CID 16737712
6-amino-8-[[5-(furan-2-yl)-1-benzothiophen-6-yl]sulfanyl]-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine
CID 67115636
8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propylamino)propyl]purin-6-amine
CID 16737867
9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[5-(furan-2-yl)-1,3-benzothiazol-6-yl]sulfanyl]purin-6-amine
CID 67115828
8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[4-(propan-2-ylamino)butyl]purin-6-amine
CID 121353047

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-amino-8-[2-(furan-2-yl)-5-methoxyphenyl]sulfanylpurin-9-yl]ethylamino]-N-hydroxypropanamide?
The IUPAC name of 3-[2-[6-amino-8-[2-(furan-2-yl)-5-methoxyphenyl]sulfanylpurin-9-yl]ethylamino]-N-hydroxypropanamide (CID 122667924) is 3-[2-[6-amino-8-[2-(furan-2-yl)-5-methoxyphenyl]sulfanylpurin-9-yl]ethylamino]-N-hydroxypropanamide.
What is the SMILES notation for 3-[2-[6-amino-8-[2-(furan-2-yl)-5-methoxyphenyl]sulfanylpurin-9-yl]ethylamino]-N-hydroxypropanamide?
The canonical SMILES for 3-[2-[6-amino-8-[2-(furan-2-yl)-5-methoxyphenyl]sulfanylpurin-9-yl]ethylamino]-N-hydroxypropanamide is COc1ccc(-c2ccco2)c(Sc2nc3c(N)ncnc3n2CCNCCC(=O)NO)c1.
What is the InChIKey of 3-[2-[6-amino-8-[2-(furan-2-yl)-5-methoxyphenyl]sulfanylpurin-9-yl]ethylamino]-N-hydroxypropanamide?
The InChIKey is KDXJGKZWRIWKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O4S/c1-31-13-4-5-14(15-3-2-10-32-15)16(11-13)33-21-26-18-19(22)24-12-25-20(18)28(21)9-8-23-7-6-17(29)27-30/h2-5,10-12,23,30H,6-9H2,1H3,(H,27,29)(H2,22,24,25).
What are the key properties of 3-[2-[6-amino-8-[2-(furan-2-yl)-5-methoxyphenyl]sulfanylpurin-9-yl]ethylamino]-N-hydroxypropanamide?
3-[2-[6-amino-8-[2-(furan-2-yl)-5-methoxyphenyl]sulfanylpurin-9-yl]ethylamino]-N-hydroxypropanamide has a molecular weight of 469.53 g/mol, XLogP of 2.31, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-amino-8-[2-(furan-2-yl)-5-methoxyphenyl]sulfanylpurin-9-yl]ethylamino]-N-hydroxypropanamide is sourced from PubChem (CID 122667924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).