2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-4-methylphenol

C20H28N6O2 — CID 118736153

IUPAC2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-4-methylphenol
SMILESCC[C@H](CO)Nc1nc(NCc2cc(C)ccc2O)c2ncn(C(C)C)c2n1
InChIInChI=1S/C20H28N6O2/c1-5-15(10-27)23-20-24-18(17-19(25-20)26(11-22-17)12(2)3)21-9-14-8-13(4)6-7-16(14)28/h6-8,11-12,15,27-28H,5,9-10H2,1-4H3,(H2,21,23,24,25)/t15-/m1/s1
InChIKeyKWXOHZOEEBOAEO-OAHLLOKOSA-N
MW384.48 g/mol
LogP3.22
Rot. Bonds8

About 2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-4-methylphenol

2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-4-methylphenol (PubChem CID 118736153) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-4-methylphenol.

Molecular Properties

Compound Name2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-4-methylphenol
PubChem CID118736153
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-4-methylphenol
SMILESCC[C@H](CO)Nc1nc(NCc2cc(C)ccc2O)c2ncn(C(C)C)c2n1
InChIInChI=1S/C20H28N6O2/c1-5-15(10-27)23-20-24-18(17-19(25-20)26(11-22-17)12(2)3)21-9-14-8-13(4)6-7-16(14)28/h6-8,11-12,15,27-28H,5,9-10H2,1-4H3,(H2,21,23,24,25)/t15-/m1/s1
InChIKeyKWXOHZOEEBOAEO-OAHLLOKOSA-N
XLogP3.22
TPSA108.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-4-methylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-4-methylphenol?
The IUPAC name of 2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-4-methylphenol (CID 118736153) is 2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-4-methylphenol.
What is the SMILES notation for 2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-4-methylphenol?
The canonical SMILES for 2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-4-methylphenol is CC[C@H](CO)Nc1nc(NCc2cc(C)ccc2O)c2ncn(C(C)C)c2n1.
What is the InChIKey of 2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-4-methylphenol?
The InChIKey is KWXOHZOEEBOAEO-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-5-15(10-27)23-20-24-18(17-19(25-20)26(11-22-17)12(2)3)21-9-14-8-13(4)6-7-16(14)28/h6-8,11-12,15,27-28H,5,9-10H2,1-4H3,(H2,21,23,24,25)/t15-/m1/s1.
What are the key properties of 2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-4-methylphenol?
2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-4-methylphenol has a molecular weight of 384.48 g/mol, XLogP of 3.22, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-4-methylphenol is sourced from PubChem (CID 118736153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).