1-hydroxy-7-[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]heptane-2,6-dione

C25H31N5O4 — CID 157266940

IUPAC1-hydroxy-7-[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]heptane-2,6-dione
SMILESCC(C)n1cnc2c(-c3cccc(CC(=O)CCCC(=O)CO)c3)nc(N3CCOCC3)nc21
InChIInChI=1S/C25H31N5O4/c1-17(2)30-16-26-23-22(27-25(28-24(23)30)29-9-11-34-12-10-29)19-6-3-5-18(13-19)14-20(32)7-4-8-21(33)15-31/h3,5-6,13,16-17,31H,4,7-12,14-15H2,1-2H3
InChIKeyAYCHBLQDDOBUQA-UHFFFAOYSA-N
MW465.55 g/mol
LogP2.75
Rot. Bonds10

About 1-hydroxy-7-[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]heptane-2,6-dione

1-hydroxy-7-[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]heptane-2,6-dione (PubChem CID 157266940) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is 1-hydroxy-7-[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]heptane-2,6-dione.

Molecular Properties

Compound Name1-hydroxy-7-[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]heptane-2,6-dione
PubChem CID157266940
Molecular FormulaC25H31N5O4
Molecular Weight465.55 g/mol
Exact Mass465.24
IUPAC Name1-hydroxy-7-[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]heptane-2,6-dione
SMILESCC(C)n1cnc2c(-c3cccc(CC(=O)CCCC(=O)CO)c3)nc(N3CCOCC3)nc21
InChIInChI=1S/C25H31N5O4/c1-17(2)30-16-26-23-22(27-25(28-24(23)30)29-9-11-34-12-10-29)19-6-3-5-18(13-19)14-20(32)7-4-8-21(33)15-31/h3,5-6,13,16-17,31H,4,7-12,14-15H2,1-2H3
InChIKeyAYCHBLQDDOBUQA-UHFFFAOYSA-N
XLogP2.75
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-hydroxy-7-[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]heptane-2,6-dione with MolForge

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Related Compounds

1-hydroxy-7-[[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]heptan-2-one
CID 160607967
N-hydroxy-6-[[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methylamino]hexanamide
CID 118374649
N-hydroxy-5-[[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]pentanamide
CID 118366949
5-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)pyrimidin-2-amine
CID 70224122
5-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-1-hydroxypentan-2-one;N-methyl-2-[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]acetamide;N-methyl-5-[[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]pentanamide;N-methyl-4-[3-(9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-yl)phenoxy]butanamide;9-[[4-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]nonan-3-one
CID 161135107
3-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]propanamide
CID 90736300
3-[9-(2-hydroxyethyl)-2-morpholin-4-ylpurin-6-yl]phenol
CID 44608912
4-[6-(1H-inden-4-yl)-9-(3-methylbutan-2-yl)purin-2-yl]morpholine;2-[6-(1H-inden-4-yl)-2-morpholin-4-ylpurin-9-yl]butanenitrile;4-[6-(1H-inden-4-yl)-9-propan-2-ylpurin-2-yl]morpholine;3-[9-(3-methylbutan-2-yl)-2-morpholin-4-ylpurin-6-yl]phenol
CID 123545416
[3-(1-methyl-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]methanol
CID 51352898
3-[9-[2-(diethylamino)ethyl]-2-morpholin-4-ylpurin-6-yl]phenol
CID 25256551
3-[9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-morpholin-4-ylpurin-6-yl]phenol
CID 25255155
(E)-N-hydroxy-3-[4-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide
CID 155542199

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-7-[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]heptane-2,6-dione?
The IUPAC name of 1-hydroxy-7-[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]heptane-2,6-dione (CID 157266940) is 1-hydroxy-7-[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]heptane-2,6-dione.
What is the SMILES notation for 1-hydroxy-7-[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]heptane-2,6-dione?
The canonical SMILES for 1-hydroxy-7-[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]heptane-2,6-dione is CC(C)n1cnc2c(-c3cccc(CC(=O)CCCC(=O)CO)c3)nc(N3CCOCC3)nc21.
What is the InChIKey of 1-hydroxy-7-[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]heptane-2,6-dione?
The InChIKey is AYCHBLQDDOBUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4/c1-17(2)30-16-26-23-22(27-25(28-24(23)30)29-9-11-34-12-10-29)19-6-3-5-18(13-19)14-20(32)7-4-8-21(33)15-31/h3,5-6,13,16-17,31H,4,7-12,14-15H2,1-2H3.
What are the key properties of 1-hydroxy-7-[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]heptane-2,6-dione?
1-hydroxy-7-[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]heptane-2,6-dione has a molecular weight of 465.55 g/mol, XLogP of 2.75, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-7-[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]heptane-2,6-dione is sourced from PubChem (CID 157266940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).