bis(3-(9-butan-2-yl-8-methyl-2-morpholin-4-ylpurin-6-yl)phenol);3-(8-methyl-2-morpholin-4-yl-7H-purin-6-yl)phenol

C56H67N15O6 — CID 123311520

IUPACbis(3-(9-butan-2-yl-8-methyl-2-morpholin-4-ylpurin-6-yl)phenol);3-(8-methyl-2-morpholin-4-yl-7H-purin-6-yl)phenol
SMILESCCC(C)n1c(C)nc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc21.CCC(C)n1c(C)nc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc21.Cc1nc2nc(N3CCOCC3)nc(-c3cccc(O)c3)c2[nH]1
InChIInChI=1S/2C20H25N5O2.C16H17N5O2/c2*1-4-13(2)25-14(3)21-18-17(15-6-5-7-16(26)12-15)22-20(23-19(18)25)24-8-10-27-11-9-24;1-10-17-14-13(11-3-2-4-12(22)9-11)19-16(20-15(14)18-10)21-5-7-23-8-6-21/h2*5-7,12-13,26H,4,8-11H2,1-3H3;2-4,9,22H,5-8H2,1H3,(H,17,18,19,20)
InChIKeyOUPBGGYQMWEXEZ-UHFFFAOYSA-N
MW1046.25 g/mol
LogP8.50
Rot. Bonds10

About bis(3-(9-butan-2-yl-8-methyl-2-morpholin-4-ylpurin-6-yl)phenol);3-(8-methyl-2-morpholin-4-yl-7H-purin-6-yl)phenol

bis(3-(9-butan-2-yl-8-methyl-2-morpholin-4-ylpurin-6-yl)phenol);3-(8-methyl-2-morpholin-4-yl-7H-purin-6-yl)phenol (PubChem CID 123311520) has the molecular formula C56H67N15O6 and a molecular weight of 1046.25 g/mol. Its IUPAC name is bis(3-(9-butan-2-yl-8-methyl-2-morpholin-4-ylpurin-6-yl)phenol);3-(8-methyl-2-morpholin-4-yl-7H-purin-6-yl)phenol.

Molecular Properties

Compound Namebis(3-(9-butan-2-yl-8-methyl-2-morpholin-4-ylpurin-6-yl)phenol);3-(8-methyl-2-morpholin-4-yl-7H-purin-6-yl)phenol
PubChem CID123311520
Molecular FormulaC56H67N15O6
Molecular Weight1046.25 g/mol
Exact Mass1045.54
IUPAC Namebis(3-(9-butan-2-yl-8-methyl-2-morpholin-4-ylpurin-6-yl)phenol);3-(8-methyl-2-morpholin-4-yl-7H-purin-6-yl)phenol
SMILESCCC(C)n1c(C)nc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc21.CCC(C)n1c(C)nc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc21.Cc1nc2nc(N3CCOCC3)nc(-c3cccc(O)c3)c2[nH]1
InChIInChI=1S/2C20H25N5O2.C16H17N5O2/c2*1-4-13(2)25-14(3)21-18-17(15-6-5-7-16(26)12-15)22-20(23-19(18)25)24-8-10-27-11-9-24;1-10-17-14-13(11-3-2-4-12(22)9-11)19-16(20-15(14)18-10)21-5-7-23-8-6-21/h2*5-7,12-13,26H,4,8-11H2,1-3H3;2-4,9,22H,5-8H2,1H3,(H,17,18,19,20)
InChIKeyOUPBGGYQMWEXEZ-UHFFFAOYSA-N
XLogP8.50
TPSA239.76 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001046.25
LogP ≤ 58.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze bis(3-(9-butan-2-yl-8-methyl-2-morpholin-4-ylpurin-6-yl)phenol);3-(8-methyl-2-morpholin-4-yl-7H-purin-6-yl)phenol 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 bis(3-(9-butan-2-yl-8-methyl-2-morpholin-4-ylpurin-6-yl)phenol);3-(8-methyl-2-morpholin-4-yl-7H-purin-6-yl)phenol?
The IUPAC name of bis(3-(9-butan-2-yl-8-methyl-2-morpholin-4-ylpurin-6-yl)phenol);3-(8-methyl-2-morpholin-4-yl-7H-purin-6-yl)phenol (CID 123311520) is bis(3-(9-butan-2-yl-8-methyl-2-morpholin-4-ylpurin-6-yl)phenol);3-(8-methyl-2-morpholin-4-yl-7H-purin-6-yl)phenol.
What is the SMILES notation for bis(3-(9-butan-2-yl-8-methyl-2-morpholin-4-ylpurin-6-yl)phenol);3-(8-methyl-2-morpholin-4-yl-7H-purin-6-yl)phenol?
The canonical SMILES for bis(3-(9-butan-2-yl-8-methyl-2-morpholin-4-ylpurin-6-yl)phenol);3-(8-methyl-2-morpholin-4-yl-7H-purin-6-yl)phenol is CCC(C)n1c(C)nc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc21.CCC(C)n1c(C)nc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc21.Cc1nc2nc(N3CCOCC3)nc(-c3cccc(O)c3)c2[nH]1.
What is the InChIKey of bis(3-(9-butan-2-yl-8-methyl-2-morpholin-4-ylpurin-6-yl)phenol);3-(8-methyl-2-morpholin-4-yl-7H-purin-6-yl)phenol?
The InChIKey is OUPBGGYQMWEXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H25N5O2.C16H17N5O2/c2*1-4-13(2)25-14(3)21-18-17(15-6-5-7-16(26)12-15)22-20(23-19(18)25)24-8-10-27-11-9-24;1-10-17-14-13(11-3-2-4-12(22)9-11)19-16(20-15(14)18-10)21-5-7-23-8-6-21/h2*5-7,12-13,26H,4,8-11H2,1-3H3;2-4,9,22H,5-8H2,1H3,(H,17,18,19,20).
What are the key properties of bis(3-(9-butan-2-yl-8-methyl-2-morpholin-4-ylpurin-6-yl)phenol);3-(8-methyl-2-morpholin-4-yl-7H-purin-6-yl)phenol?
bis(3-(9-butan-2-yl-8-methyl-2-morpholin-4-ylpurin-6-yl)phenol);3-(8-methyl-2-morpholin-4-yl-7H-purin-6-yl)phenol has a molecular weight of 1046.25 g/mol, XLogP of 8.50, 10 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(9-butan-2-yl-8-methyl-2-morpholin-4-ylpurin-6-yl)phenol);3-(8-methyl-2-morpholin-4-yl-7H-purin-6-yl)phenol is sourced from PubChem (CID 123311520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).