3-[9-[2-(diethylamino)ethyl]-2-morpholin-4-ylpurin-6-yl]phenol

C21H28N6O2 — CID 25256551

IUPAC3-[9-[2-(diethylamino)ethyl]-2-morpholin-4-ylpurin-6-yl]phenol
SMILESCCN(CC)CCn1cnc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc21
InChIInChI=1S/C21H28N6O2/c1-3-25(4-2)8-9-27-15-22-19-18(16-6-5-7-17(28)14-16)23-21(24-20(19)27)26-10-12-29-13-11-26/h5-7,14-15,28H,3-4,8-13H2,1-2H3
InChIKeyUBNNMFDKRXCTRV-UHFFFAOYSA-N
MW396.50 g/mol
LogP2.38
Rot. Bonds7

About 3-[9-[2-(diethylamino)ethyl]-2-morpholin-4-ylpurin-6-yl]phenol

3-[9-[2-(diethylamino)ethyl]-2-morpholin-4-ylpurin-6-yl]phenol (PubChem CID 25256551) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 3-[9-[2-(diethylamino)ethyl]-2-morpholin-4-ylpurin-6-yl]phenol.

Molecular Properties

Compound Name3-[9-[2-(diethylamino)ethyl]-2-morpholin-4-ylpurin-6-yl]phenol
PubChem CID25256551
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name3-[9-[2-(diethylamino)ethyl]-2-morpholin-4-ylpurin-6-yl]phenol
SMILESCCN(CC)CCn1cnc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc21
InChIInChI=1S/C21H28N6O2/c1-3-25(4-2)8-9-27-15-22-19-18(16-6-5-7-17(28)14-16)23-21(24-20(19)27)26-10-12-29-13-11-26/h5-7,14-15,28H,3-4,8-13H2,1-2H3
InChIKeyUBNNMFDKRXCTRV-UHFFFAOYSA-N
XLogP2.38
TPSA79.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[9-[2-(diethylamino)ethyl]-2-morpholin-4-ylpurin-6-yl]phenol?
The IUPAC name of 3-[9-[2-(diethylamino)ethyl]-2-morpholin-4-ylpurin-6-yl]phenol (CID 25256551) is 3-[9-[2-(diethylamino)ethyl]-2-morpholin-4-ylpurin-6-yl]phenol.
What is the SMILES notation for 3-[9-[2-(diethylamino)ethyl]-2-morpholin-4-ylpurin-6-yl]phenol?
The canonical SMILES for 3-[9-[2-(diethylamino)ethyl]-2-morpholin-4-ylpurin-6-yl]phenol is CCN(CC)CCn1cnc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc21.
What is the InChIKey of 3-[9-[2-(diethylamino)ethyl]-2-morpholin-4-ylpurin-6-yl]phenol?
The InChIKey is UBNNMFDKRXCTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-3-25(4-2)8-9-27-15-22-19-18(16-6-5-7-17(28)14-16)23-21(24-20(19)27)26-10-12-29-13-11-26/h5-7,14-15,28H,3-4,8-13H2,1-2H3.
What are the key properties of 3-[9-[2-(diethylamino)ethyl]-2-morpholin-4-ylpurin-6-yl]phenol?
3-[9-[2-(diethylamino)ethyl]-2-morpholin-4-ylpurin-6-yl]phenol has a molecular weight of 396.50 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[2-(diethylamino)ethyl]-2-morpholin-4-ylpurin-6-yl]phenol is sourced from PubChem (CID 25256551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).