4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]-2-methylphenol

C20H28N6O2 — CID 59098477

IUPAC4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]-2-methylphenol
SMILESCc1cc(Nc2nc(N[C@@H](CO)C(C)C)nc3c2ncn3C(C)C)ccc1O
InChIInChI=1S/C20H28N6O2/c1-11(2)15(9-27)23-20-24-18(22-14-6-7-16(28)13(5)8-14)17-19(25-20)26(10-21-17)12(3)4/h6-8,10-12,15,27-28H,9H2,1-5H3,(H2,22,23,24,25)/t15-/m0/s1
InChIKeyMHQAOEMOKYJEOQ-HNNXBMFYSA-N
MW384.48 g/mol
LogP3.59
Rot. Bonds7

About 4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]-2-methylphenol

4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]-2-methylphenol (PubChem CID 59098477) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]-2-methylphenol.

Molecular Properties

Compound Name4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]-2-methylphenol
PubChem CID59098477
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]-2-methylphenol
SMILESCc1cc(Nc2nc(N[C@@H](CO)C(C)C)nc3c2ncn3C(C)C)ccc1O
InChIInChI=1S/C20H28N6O2/c1-11(2)15(9-27)23-20-24-18(22-14-6-7-16(28)13(5)8-14)17-19(25-20)26(10-21-17)12(3)4/h6-8,10-12,15,27-28H,9H2,1-5H3,(H2,22,23,24,25)/t15-/m0/s1
InChIKeyMHQAOEMOKYJEOQ-HNNXBMFYSA-N
XLogP3.59
TPSA108.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]-2-methylphenol with MolForge

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Launch Full Analysis

Related Compounds

2-[(6-anilino-9-propan-2-ylpurin-2-yl)amino]-3-methylbutan-1-ol
CID 23393285
1-[2-chloro-4-[[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]ethanone
CID 70920849
(2R)-2-[[6-(3-amino-5-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]-3-methylbutan-1-ol
CID 6604931
3-methyl-2-[[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;sulfane
CID 161351604
(2R)-2-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-9-propan-2-ylpurin-2-yl]amino]-3-methylbutan-1-ol
CID 171851734
3-methyl-2-[[6-[(5-piperazin-1-yl-2-pyridinyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
CID 68898587
octadeca-9,12-dienyl 2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoate
CID 90808305
2-[[6-(3-fluoroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol;2-[[6-(4-fluoro-3-methylanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol
CID 90965450
(2R)-2-[[6-(3-nitrosoanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
CID 89135575
3-methyl-2-[(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)amino]butan-1-ol
CID 11002554
4-[[[2-(1-hydroxybutan-2-ylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]benzene-1,2-diol
CID 10200164
(2R)-3-methyl-2-[[6-[[(3S,5S)-5-methyl-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
CID 171802537

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]-2-methylphenol?
The IUPAC name of 4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]-2-methylphenol (CID 59098477) is 4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]-2-methylphenol.
What is the SMILES notation for 4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]-2-methylphenol?
The canonical SMILES for 4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]-2-methylphenol is Cc1cc(Nc2nc(N[C@@H](CO)C(C)C)nc3c2ncn3C(C)C)ccc1O.
What is the InChIKey of 4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]-2-methylphenol?
The InChIKey is MHQAOEMOKYJEOQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-11(2)15(9-27)23-20-24-18(22-14-6-7-16(28)13(5)8-14)17-19(25-20)26(10-21-17)12(3)4/h6-8,10-12,15,27-28H,9H2,1-5H3,(H2,22,23,24,25)/t15-/m0/s1.
What are the key properties of 4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]-2-methylphenol?
4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]-2-methylphenol has a molecular weight of 384.48 g/mol, XLogP of 3.59, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]-2-methylphenol is sourced from PubChem (CID 59098477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).