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

C36H44N6O5 — CID 167657036

IUPAC1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one
SMILESO=C(Cc1ccc(COCCN2CCOCC2)cc1)Cc1ccc(-c2nc(N3CCOCC3)c3c(ncn3C3CCCCO3)n2)cc1
InChIInChI=1S/C36H44N6O5/c43-31(23-27-4-6-29(7-5-27)25-46-20-14-40-12-18-44-19-13-40)24-28-8-10-30(11-9-28)34-38-35-33(36(39-34)41-15-21-45-22-16-41)42(26-37-35)32-3-1-2-17-47-32/h4-11,26,32H,1-3,12-25H2
InChIKeyMSJKLGQQWIZCGA-UHFFFAOYSA-N
MW640.79 g/mol
LogP4.23
Rot. Bonds12

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

1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one (PubChem CID 167657036) has the molecular formula C36H44N6O5 and a molecular weight of 640.79 g/mol. Its IUPAC name is 1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one
PubChem CID167657036
Molecular FormulaC36H44N6O5
Molecular Weight640.79 g/mol
Exact Mass640.34
IUPAC Name1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one
SMILESO=C(Cc1ccc(COCCN2CCOCC2)cc1)Cc1ccc(-c2nc(N3CCOCC3)c3c(ncn3C3CCCCO3)n2)cc1
InChIInChI=1S/C36H44N6O5/c43-31(23-27-4-6-29(7-5-27)25-46-20-14-40-12-18-44-19-13-40)24-28-8-10-30(11-9-28)34-38-35-33(36(39-34)41-15-21-45-22-16-41)42(26-37-35)32-3-1-2-17-47-32/h4-11,26,32H,1-3,12-25H2
InChIKeyMSJKLGQQWIZCGA-UHFFFAOYSA-N
XLogP4.23
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.79
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one with MolForge

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Related Compounds

(3-(9-((1-benzylpiperidin-4-yl)methyl)-6-morpholino-9H-purin-2-yl)phenyl)methanol
CID 25070555
(3-(9-(1-benzylpiperidin-4-yl)-6-morpholino-9H-purin-2-yl)phenyl)methanol
CID 25070882
US10703755, Example 307
CID 132077160
N-hydroxy-7-[[4-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]heptanamide
CID 118366982
N-hydroxy-6-[[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]hexanamide
CID 118374506
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
N-hydroxy-7-[[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]heptanamide
CID 118374519
benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-phenylpropanoate
CID 46227937
4-[[(2S,6R)-2-(hydroxymethyl)-6-(6-morpholin-4-ylpurin-9-yl)morpholin-4-yl]methyl]benzoic acid
CID 49792173
Ethyl 4-[(8-methyl-6-morpholin-4-ylpurin-9-yl)methyl]benzoate
CID 137641373
7-[2-[3-(Hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]heptanoic acid
CID 162662873

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one?
The IUPAC name of 1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one (CID 167657036) is 1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)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-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one?
The canonical SMILES for 1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one is O=C(Cc1ccc(COCCN2CCOCC2)cc1)Cc1ccc(-c2nc(N3CCOCC3)c3c(ncn3C3CCCCO3)n2)cc1.
What is the InChIKey of 1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one?
The InChIKey is MSJKLGQQWIZCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6O5/c43-31(23-27-4-6-29(7-5-27)25-46-20-14-40-12-18-44-19-13-40)24-28-8-10-30(11-9-28)34-38-35-33(36(39-34)41-15-21-45-22-16-41)42(26-37-35)32-3-1-2-17-47-32/h4-11,26,32H,1-3,12-25H2.
What are the key properties of 1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one?
1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one has a molecular weight of 640.79 g/mol, XLogP of 4.23, 12 rotatable bonds, 0 hydrogen bond donors, and 11 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-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one is sourced from PubChem (CID 167657036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).