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

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Related Compounds

3-(6-morpholino-9-(1-((6-morpholinopyridin-3-yl)methyl)piperidin-4-yl)-9H-purin-2-yl)phenol
CID 25073388
3-[2-((2S,6R)-2,6-dimethyl-morpholin-4-yl)-6-morpholin-4-yl-9H-purin-8-yl]-phenol
CID 60148744
3-(2,6-dimorpholin-4-yl-7H-purin-8-yl)phenol
CID 60148890
3-[7-(3-Hydroxyphenyl)-2,4-bis({[3-(morpholin-4-yl)propyl]amino})pteridin-6-yl]phenol
CID 17755302
4-[6-(3H-benzimidazol-5-yl)-9-benzylpurin-2-yl]morpholine;3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)aniline;N-[4-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]phenyl]-3-piperidin-1-ylpropanamide;3-[9-(3-methylphenyl)-2-morpholin-4-ylpurin-6-yl]phenol;3-[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]phenol
CID 158739479
4-[6-(3H-benzimidazol-5-yl)-9-benzylpurin-2-yl]morpholine;3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)aniline;3-[9-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol;N-[4-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]phenyl]-3-piperidin-1-ylpropanamide;3-[9-(3-methylphenyl)-2-morpholin-4-ylpurin-6-yl]phenol
CID 162135954
US20250136596, Example 128
CID 172556497
3-(9-Benzyl-2-morpholin-4-ylpurin-6-yl)phenol
CID 25222717
3-(9-Butan-2-yl-8-ethyl-2-morpholin-4-ylpurin-6-yl)phenol
CID 25255159
3-(8-Bromo-9-sec-butyl-2-morpholin-4-yl-9H-purin-6-yl)-phenol
CID 25255258
3-(8-bromo-2-morpholin-4-yl-7H-purin-6-yl)phenol
CID 25255259
3-[8-Benzyl-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenol
CID 25255261

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).