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

C27H30N6O2 — CID 25070554

IUPAC3-[9-(1-benzylpiperidin-4-yl)-6-morpholin-4-ylpurin-2-yl]phenol
SMILESOc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccccc5)CC4)c3n2)c1
InChIInChI=1S/C27H30N6O2/c34-23-8-4-7-21(17-23)25-29-26(32-13-15-35-16-14-32)24-27(30-25)33(19-28-24)22-9-11-31(12-10-22)18-20-5-2-1-3-6-20/h1-8,17,19,22,34H,9-16,18H2
InChIKeyCIYPRIYMRXXGKK-UHFFFAOYSA-N
MW470.58 g/mol
LogP3.87
Rot. Bonds5

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

3-[9-(1-benzylpiperidin-4-yl)-6-morpholin-4-ylpurin-2-yl]phenol (PubChem CID 25070554) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 3-[9-(1-benzylpiperidin-4-yl)-6-morpholin-4-ylpurin-2-yl]phenol.

Molecular Properties

Compound Name3-[9-(1-benzylpiperidin-4-yl)-6-morpholin-4-ylpurin-2-yl]phenol
PubChem CID25070554
Molecular FormulaC27H30N6O2
Molecular Weight470.58 g/mol
Exact Mass470.24
IUPAC Name3-[9-(1-benzylpiperidin-4-yl)-6-morpholin-4-ylpurin-2-yl]phenol
SMILESOc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccccc5)CC4)c3n2)c1
InChIInChI=1S/C27H30N6O2/c34-23-8-4-7-21(17-23)25-29-26(32-13-15-35-16-14-32)24-27(30-25)33(19-28-24)22-9-11-31(12-10-22)18-20-5-2-1-3-6-20/h1-8,17,19,22,34H,9-16,18H2
InChIKeyCIYPRIYMRXXGKK-UHFFFAOYSA-N
XLogP3.87
TPSA79.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.87
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)-6-morpholin-4-ylpurin-2-yl]phenol?
The IUPAC name of 3-[9-(1-benzylpiperidin-4-yl)-6-morpholin-4-ylpurin-2-yl]phenol (CID 25070554) is 3-[9-(1-benzylpiperidin-4-yl)-6-morpholin-4-ylpurin-2-yl]phenol.
What is the SMILES notation for 3-[9-(1-benzylpiperidin-4-yl)-6-morpholin-4-ylpurin-2-yl]phenol?
The canonical SMILES for 3-[9-(1-benzylpiperidin-4-yl)-6-morpholin-4-ylpurin-2-yl]phenol is Oc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccccc5)CC4)c3n2)c1.
What is the InChIKey of 3-[9-(1-benzylpiperidin-4-yl)-6-morpholin-4-ylpurin-2-yl]phenol?
The InChIKey is CIYPRIYMRXXGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2/c34-23-8-4-7-21(17-23)25-29-26(32-13-15-35-16-14-32)24-27(30-25)33(19-28-24)22-9-11-31(12-10-22)18-20-5-2-1-3-6-20/h1-8,17,19,22,34H,9-16,18H2.
What are the key properties of 3-[9-(1-benzylpiperidin-4-yl)-6-morpholin-4-ylpurin-2-yl]phenol?
3-[9-(1-benzylpiperidin-4-yl)-6-morpholin-4-ylpurin-2-yl]phenol has a molecular weight of 470.58 g/mol, XLogP of 3.87, 5 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)-6-morpholin-4-ylpurin-2-yl]phenol is sourced from PubChem (CID 25070554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).