2-[[[2-[[(2S)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-6-methoxyphenol

C20H28N6O3 — CID 71579157

IUPAC2-[[[2-[[(2S)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-6-methoxyphenol
SMILESCC[C@@H](CO)Nc1nc(NCc2cccc(OC)c2O)c2ncn(C(C)C)c2n1
InChIInChI=1S/C20H28N6O3/c1-5-14(10-27)23-20-24-18(16-19(25-20)26(11-22-16)12(2)3)21-9-13-7-6-8-15(29-4)17(13)28/h6-8,11-12,14,27-28H,5,9-10H2,1-4H3,(H2,21,23,24,25)/t14-/m0/s1
InChIKeyRZRAYJQSPLLFCR-AWEZNQCLSA-N
MW400.48 g/mol
LogP2.92
Rot. Bonds9

About 2-[[[2-[[(2S)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-6-methoxyphenol

2-[[[2-[[(2S)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-6-methoxyphenol (PubChem CID 71579157) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[[[2-[[(2S)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[[[2-[[(2S)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-6-methoxyphenol
PubChem CID71579157
Molecular FormulaC20H28N6O3
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC Name2-[[[2-[[(2S)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-6-methoxyphenol
SMILESCC[C@@H](CO)Nc1nc(NCc2cccc(OC)c2O)c2ncn(C(C)C)c2n1
InChIInChI=1S/C20H28N6O3/c1-5-14(10-27)23-20-24-18(16-19(25-20)26(11-22-16)12(2)3)21-9-13-7-6-8-15(29-4)17(13)28/h6-8,11-12,14,27-28H,5,9-10H2,1-4H3,(H2,21,23,24,25)/t14-/m0/s1
InChIKeyRZRAYJQSPLLFCR-AWEZNQCLSA-N
XLogP2.92
TPSA117.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[[[2-[[(2S)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-6-methoxyphenol with MolForge

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Related Compounds

Olomoucine Ii
CID 5494414
Imoxiterol
CID 65665
1-(6-{[(4-methoxyphenyl)methyl]amino}-9-(propan-2-yl)-9H-purin-2-yl)-3-methylpent-1-yn-3-ol
CID 6538932
1-{6-[(1,3-benzodioxol-5-ylmethyl)amino]-9-isopropyl-9H-purin-2-yl}-3-methylpent-1-yn-3-ol
CID 6538962
1-(6-{[(3,4-dimethoxyphenyl)methyl]amino}-9-(propan-2-yl)-9H-purin-2-yl)-3-methylpent-1-yn-3-ol
CID 6538963
Cvt-313
CID 6918386
3-[({2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-(propan-2-yl)-9H-purin-6-yl}amino)methyl]phenol
CID 10339994
9-Butyl-8-(2,5-Dimethoxy-Benzyl)-9h-Purin-6-Ylamine
CID 448969
9-Butyl-8-(3-Methoxybenzyl)-9h-Purin-6-Amine
CID 5289228
2-Methoxy-6-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol
CID 715201
2-Propanol, 1-((6-(1-(1H-benzimidazol-1-yl)vinyl)-2-methoxy)phenoxy)-3-(tert-butylamino)-
CID 3069771
SC-46267
CID 154341

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[[(2S)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-6-methoxyphenol?
The IUPAC name of 2-[[[2-[[(2S)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-6-methoxyphenol (CID 71579157) is 2-[[[2-[[(2S)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-6-methoxyphenol.
What is the SMILES notation for 2-[[[2-[[(2S)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-6-methoxyphenol?
The canonical SMILES for 2-[[[2-[[(2S)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-6-methoxyphenol is CC[C@@H](CO)Nc1nc(NCc2cccc(OC)c2O)c2ncn(C(C)C)c2n1.
What is the InChIKey of 2-[[[2-[[(2S)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-6-methoxyphenol?
The InChIKey is RZRAYJQSPLLFCR-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H28N6O3/c1-5-14(10-27)23-20-24-18(16-19(25-20)26(11-22-16)12(2)3)21-9-13-7-6-8-15(29-4)17(13)28/h6-8,11-12,14,27-28H,5,9-10H2,1-4H3,(H2,21,23,24,25)/t14-/m0/s1.
What are the key properties of 2-[[[2-[[(2S)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-6-methoxyphenol?
2-[[[2-[[(2S)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-6-methoxyphenol has a molecular weight of 400.48 g/mol, XLogP of 2.92, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[[(2S)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-6-methoxyphenol is sourced from PubChem (CID 71579157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).