3-[2-[6-amino-8-[5-methoxy-2-(1H-pyrazol-5-yl)phenyl]sulfanylpurin-9-yl]ethylamino]-N-hydroxypropanamide

C20H23N9O3S — CID 122667921

IUPAC3-[2-[6-amino-8-[5-methoxy-2-(1H-pyrazol-5-yl)phenyl]sulfanylpurin-9-yl]ethylamino]-N-hydroxypropanamide
SMILESCOc1ccc(-c2ccn[nH]2)c(Sc2nc3c(N)ncnc3n2CCNCCC(=O)NO)c1
InChIInChI=1S/C20H23N9O3S/c1-32-12-2-3-13(14-4-7-25-27-14)15(10-12)33-20-26-17-18(21)23-11-24-19(17)29(20)9-8-22-6-5-16(30)28-31/h2-4,7,10-11,22,31H,5-6,8-9H2,1H3,(H,25,27)(H,28,30)(H2,21,23,24)
InChIKeyJHBSKDZVOKPNNW-UHFFFAOYSA-N
MW469.53 g/mol
LogP1.44
Rot. Bonds10

About 3-[2-[6-amino-8-[5-methoxy-2-(1H-pyrazol-5-yl)phenyl]sulfanylpurin-9-yl]ethylamino]-N-hydroxypropanamide

3-[2-[6-amino-8-[5-methoxy-2-(1H-pyrazol-5-yl)phenyl]sulfanylpurin-9-yl]ethylamino]-N-hydroxypropanamide (PubChem CID 122667921) has the molecular formula C20H23N9O3S and a molecular weight of 469.53 g/mol. Its IUPAC name is 3-[2-[6-amino-8-[5-methoxy-2-(1H-pyrazol-5-yl)phenyl]sulfanylpurin-9-yl]ethylamino]-N-hydroxypropanamide.

Molecular Properties

Compound Name3-[2-[6-amino-8-[5-methoxy-2-(1H-pyrazol-5-yl)phenyl]sulfanylpurin-9-yl]ethylamino]-N-hydroxypropanamide
PubChem CID122667921
Molecular FormulaC20H23N9O3S
Molecular Weight469.53 g/mol
Exact Mass469.16
IUPAC Name3-[2-[6-amino-8-[5-methoxy-2-(1H-pyrazol-5-yl)phenyl]sulfanylpurin-9-yl]ethylamino]-N-hydroxypropanamide
SMILESCOc1ccc(-c2ccn[nH]2)c(Sc2nc3c(N)ncnc3n2CCNCCC(=O)NO)c1
InChIInChI=1S/C20H23N9O3S/c1-32-12-2-3-13(14-4-7-25-27-14)15(10-12)33-20-26-17-18(21)23-11-24-19(17)29(20)9-8-22-6-5-16(30)28-31/h2-4,7,10-11,22,31H,5-6,8-9H2,1H3,(H,25,27)(H,28,30)(H2,21,23,24)
InChIKeyJHBSKDZVOKPNNW-UHFFFAOYSA-N
XLogP1.44
TPSA168.89 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.53
LogP ≤ 51.44
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-amino-8-[5-methoxy-2-(1H-pyrazol-5-yl)phenyl]sulfanylpurin-9-yl]ethylamino]-N-hydroxypropanamide?
The IUPAC name of 3-[2-[6-amino-8-[5-methoxy-2-(1H-pyrazol-5-yl)phenyl]sulfanylpurin-9-yl]ethylamino]-N-hydroxypropanamide (CID 122667921) is 3-[2-[6-amino-8-[5-methoxy-2-(1H-pyrazol-5-yl)phenyl]sulfanylpurin-9-yl]ethylamino]-N-hydroxypropanamide.
What is the SMILES notation for 3-[2-[6-amino-8-[5-methoxy-2-(1H-pyrazol-5-yl)phenyl]sulfanylpurin-9-yl]ethylamino]-N-hydroxypropanamide?
The canonical SMILES for 3-[2-[6-amino-8-[5-methoxy-2-(1H-pyrazol-5-yl)phenyl]sulfanylpurin-9-yl]ethylamino]-N-hydroxypropanamide is COc1ccc(-c2ccn[nH]2)c(Sc2nc3c(N)ncnc3n2CCNCCC(=O)NO)c1.
What is the InChIKey of 3-[2-[6-amino-8-[5-methoxy-2-(1H-pyrazol-5-yl)phenyl]sulfanylpurin-9-yl]ethylamino]-N-hydroxypropanamide?
The InChIKey is JHBSKDZVOKPNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N9O3S/c1-32-12-2-3-13(14-4-7-25-27-14)15(10-12)33-20-26-17-18(21)23-11-24-19(17)29(20)9-8-22-6-5-16(30)28-31/h2-4,7,10-11,22,31H,5-6,8-9H2,1H3,(H,25,27)(H,28,30)(H2,21,23,24).
What are the key properties of 3-[2-[6-amino-8-[5-methoxy-2-(1H-pyrazol-5-yl)phenyl]sulfanylpurin-9-yl]ethylamino]-N-hydroxypropanamide?
3-[2-[6-amino-8-[5-methoxy-2-(1H-pyrazol-5-yl)phenyl]sulfanylpurin-9-yl]ethylamino]-N-hydroxypropanamide has a molecular weight of 469.53 g/mol, XLogP of 1.44, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-amino-8-[5-methoxy-2-(1H-pyrazol-5-yl)phenyl]sulfanylpurin-9-yl]ethylamino]-N-hydroxypropanamide is sourced from PubChem (CID 122667921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).