3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenol

C22H21N5O2 — CID 25222717

IUPAC3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenol
SMILESOc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3Cc2ccccc2)c1
InChIInChI=1S/C22H21N5O2/c28-18-8-4-7-17(13-18)19-20-21(25-22(24-19)26-9-11-29-12-10-26)27(15-23-20)14-16-5-2-1-3-6-16/h1-8,13,15,28H,9-12,14H2
InChIKeyVRYVBXGPWLOYQP-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.08
Rot. Bonds4

About 3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenol

3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenol (PubChem CID 25222717) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenol.

Molecular Properties

Compound Name3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenol
PubChem CID25222717
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenol
SMILESOc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3Cc2ccccc2)c1
InChIInChI=1S/C22H21N5O2/c28-18-8-4-7-17(13-18)19-20-21(25-22(24-19)26-9-11-29-12-10-26)27(15-23-20)14-16-5-2-1-3-6-16/h1-8,13,15,28H,9-12,14H2
InChIKeyVRYVBXGPWLOYQP-UHFFFAOYSA-N
XLogP3.08
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenol?
The IUPAC name of 3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenol (CID 25222717) is 3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenol.
What is the SMILES notation for 3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenol?
The canonical SMILES for 3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenol is Oc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3Cc2ccccc2)c1.
What is the InChIKey of 3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenol?
The InChIKey is VRYVBXGPWLOYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c28-18-8-4-7-17(13-18)19-20-21(25-22(24-19)26-9-11-29-12-10-26)27(15-23-20)14-16-5-2-1-3-6-16/h1-8,13,15,28H,9-12,14H2.
What are the key properties of 3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenol?
3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenol has a molecular weight of 387.44 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenol is sourced from PubChem (CID 25222717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).