3-[9-[(1-benzylpiperidin-4-yl)methyl]-6-morpholin-4-ylpurin-2-yl]phenol

C28H32N6O2 — CID 25070553

IUPAC3-[9-[(1-benzylpiperidin-4-yl)methyl]-6-morpholin-4-ylpurin-2-yl]phenol
SMILESOc1cccc(-c2nc(N3CCOCC3)c3ncn(CC4CCN(Cc5ccccc5)CC4)c3n2)c1
InChIInChI=1S/C28H32N6O2/c35-24-8-4-7-23(17-24)26-30-27(33-13-15-36-16-14-33)25-28(31-26)34(20-29-25)19-22-9-11-32(12-10-22)18-21-5-2-1-3-6-21/h1-8,17,20,22,35H,9-16,18-19H2
InChIKeyHGLYXSLZOIRAJP-UHFFFAOYSA-N
MW484.60 g/mol
LogP3.95
Rot. Bonds6

About 3-[9-[(1-benzylpiperidin-4-yl)methyl]-6-morpholin-4-ylpurin-2-yl]phenol

3-[9-[(1-benzylpiperidin-4-yl)methyl]-6-morpholin-4-ylpurin-2-yl]phenol (PubChem CID 25070553) has the molecular formula C28H32N6O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is 3-[9-[(1-benzylpiperidin-4-yl)methyl]-6-morpholin-4-ylpurin-2-yl]phenol.

Molecular Properties

Compound Name3-[9-[(1-benzylpiperidin-4-yl)methyl]-6-morpholin-4-ylpurin-2-yl]phenol
PubChem CID25070553
Molecular FormulaC28H32N6O2
Molecular Weight484.60 g/mol
Exact Mass484.26
IUPAC Name3-[9-[(1-benzylpiperidin-4-yl)methyl]-6-morpholin-4-ylpurin-2-yl]phenol
SMILESOc1cccc(-c2nc(N3CCOCC3)c3ncn(CC4CCN(Cc5ccccc5)CC4)c3n2)c1
InChIInChI=1S/C28H32N6O2/c35-24-8-4-7-23(17-24)26-30-27(33-13-15-36-16-14-33)25-28(31-26)34(20-29-25)19-22-9-11-32(12-10-22)18-21-5-2-1-3-6-21/h1-8,17,20,22,35H,9-16,18-19H2
InChIKeyHGLYXSLZOIRAJP-UHFFFAOYSA-N
XLogP3.95
TPSA79.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[9-[(1-benzylpiperidin-4-yl)methyl]-6-morpholin-4-ylpurin-2-yl]phenol?
The IUPAC name of 3-[9-[(1-benzylpiperidin-4-yl)methyl]-6-morpholin-4-ylpurin-2-yl]phenol (CID 25070553) is 3-[9-[(1-benzylpiperidin-4-yl)methyl]-6-morpholin-4-ylpurin-2-yl]phenol.
What is the SMILES notation for 3-[9-[(1-benzylpiperidin-4-yl)methyl]-6-morpholin-4-ylpurin-2-yl]phenol?
The canonical SMILES for 3-[9-[(1-benzylpiperidin-4-yl)methyl]-6-morpholin-4-ylpurin-2-yl]phenol is Oc1cccc(-c2nc(N3CCOCC3)c3ncn(CC4CCN(Cc5ccccc5)CC4)c3n2)c1.
What is the InChIKey of 3-[9-[(1-benzylpiperidin-4-yl)methyl]-6-morpholin-4-ylpurin-2-yl]phenol?
The InChIKey is HGLYXSLZOIRAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2/c35-24-8-4-7-23(17-24)26-30-27(33-13-15-36-16-14-33)25-28(31-26)34(20-29-25)19-22-9-11-32(12-10-22)18-21-5-2-1-3-6-21/h1-8,17,20,22,35H,9-16,18-19H2.
What are the key properties of 3-[9-[(1-benzylpiperidin-4-yl)methyl]-6-morpholin-4-ylpurin-2-yl]phenol?
3-[9-[(1-benzylpiperidin-4-yl)methyl]-6-morpholin-4-ylpurin-2-yl]phenol has a molecular weight of 484.60 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[(1-benzylpiperidin-4-yl)methyl]-6-morpholin-4-ylpurin-2-yl]phenol is sourced from PubChem (CID 25070553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).