1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one

C31H36N6O4 — CID 167606582

IUPAC1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one
SMILESO=C(Cc1ccc(COCCN2CCOCC2)cc1)Cc1ccc(-c2nc(N3CCOCC3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C31H36N6O4/c38-27(19-23-1-3-25(4-2-23)21-41-16-11-36-9-14-39-15-10-36)20-24-5-7-26(8-6-24)29-34-30-28(32-22-33-30)31(35-29)37-12-17-40-18-13-37/h1-8,22H,9-21H2,(H,32,33,34,35)
InChIKeyUWOKGCQCIDZUOB-UHFFFAOYSA-N
MW556.67 g/mol
LogP3.06
Rot. Bonds11

About 1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one

1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one (PubChem CID 167606582) has the molecular formula C31H36N6O4 and a molecular weight of 556.67 g/mol. Its IUPAC name is 1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one
PubChem CID167606582
Molecular FormulaC31H36N6O4
Molecular Weight556.67 g/mol
Exact Mass556.28
IUPAC Name1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one
SMILESO=C(Cc1ccc(COCCN2CCOCC2)cc1)Cc1ccc(-c2nc(N3CCOCC3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C31H36N6O4/c38-27(19-23-1-3-25(4-2-23)21-41-16-11-36-9-14-39-15-10-36)20-24-5-7-26(8-6-24)29-34-30-28(32-22-33-30)31(35-29)37-12-17-40-18-13-37/h1-8,22H,9-21H2,(H,32,33,34,35)
InChIKeyUWOKGCQCIDZUOB-UHFFFAOYSA-N
XLogP3.06
TPSA105.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.67
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4-(6-morpholino-9H-purin-2-yl)phenyl)methanol
CID 25069592
N-hydroxy-7-[2-[4-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]heptanamide
CID 118374522
N-hydroxy-7-[[4-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]heptanamide
CID 118366982
N-hydroxy-6-[[4-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]hexanamide
CID 118374512
N-hydroxy-5-[[4-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]pentanamide
CID 118374518
[4-[6-[methyl(oxan-2-ylmethyl)amino]-7H-purin-8-yl]phenyl]methanol
CID 171513292
ethyl 4-[(9H-purin-6-ylamino)methyl]benzoate
CID 692132
6-(2-phenyl-4-morpholinyl)-9H-purine
CID 45179834
2-(4-fluorophenyl)-4-(7H-purin-6-yl)morpholine
CID 45814837
benzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-phenylpropanoate
CID 46227910
Ethyl 4-[(8-methyl-6-morpholin-4-ylpurin-9-yl)methyl]benzoate
CID 137641373
N-hydroxy-8-[[4-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]octanamide
CID 171350278

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one?
The IUPAC name of 1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one (CID 167606582) is 1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one.
What is the SMILES notation for 1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one?
The canonical SMILES for 1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one is O=C(Cc1ccc(COCCN2CCOCC2)cc1)Cc1ccc(-c2nc(N3CCOCC3)c3[nH]cnc3n2)cc1.
What is the InChIKey of 1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one?
The InChIKey is UWOKGCQCIDZUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O4/c38-27(19-23-1-3-25(4-2-23)21-41-16-11-36-9-14-39-15-10-36)20-24-5-7-26(8-6-24)29-34-30-28(32-22-33-30)31(35-29)37-12-17-40-18-13-37/h1-8,22H,9-21H2,(H,32,33,34,35).
What are the key properties of 1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one?
1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one has a molecular weight of 556.67 g/mol, XLogP of 3.06, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one is sourced from PubChem (CID 167606582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).