2-[[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol

C20H28N6O2 — CID 10362606

IUPAC2-[[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol
SMILESCC(C)C(CO)Nc1nc(NCc2ccccc2O)c2ncn(C(C)C)c2n1
InChIInChI=1S/C20H28N6O2/c1-12(2)15(10-27)23-20-24-18(21-9-14-7-5-6-8-16(14)28)17-19(25-20)26(11-22-17)13(3)4/h5-8,11-13,15,27-28H,9-10H2,1-4H3,(H2,21,23,24,25)
InChIKeyMDSNXRGYFHICIH-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.15
Rot. Bonds8

About 2-[[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol

2-[[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol (PubChem CID 10362606) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-[[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol.

Molecular Properties

Compound Name2-[[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol
PubChem CID10362606
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name2-[[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol
SMILESCC(C)C(CO)Nc1nc(NCc2ccccc2O)c2ncn(C(C)C)c2n1
InChIInChI=1S/C20H28N6O2/c1-12(2)15(10-27)23-20-24-18(21-9-14-7-5-6-8-16(14)28)17-19(25-20)26(11-22-17)13(3)4/h5-8,11-13,15,27-28H,9-10H2,1-4H3,(H2,21,23,24,25)
InChIKeyMDSNXRGYFHICIH-UHFFFAOYSA-N
XLogP3.15
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 ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol?
The IUPAC name of 2-[[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol (CID 10362606) is 2-[[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol.
What is the SMILES notation for 2-[[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol?
The canonical SMILES for 2-[[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol is CC(C)C(CO)Nc1nc(NCc2ccccc2O)c2ncn(C(C)C)c2n1.
What is the InChIKey of 2-[[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol?
The InChIKey is MDSNXRGYFHICIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-12(2)15(10-27)23-20-24-18(21-9-14-7-5-6-8-16(14)28)17-19(25-20)26(11-22-17)13(3)4/h5-8,11-13,15,27-28H,9-10H2,1-4H3,(H2,21,23,24,25).
What are the key properties of 2-[[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol?
2-[[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol has a molecular weight of 384.48 g/mol, XLogP of 3.15, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol is sourced from PubChem (CID 10362606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).