5-[9-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]pyridin-3-ol

C25H27FN8O2 — CID 25071516

IUPAC5-[9-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]pyridin-3-ol
SMILESOc1cncc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccc(F)nc5)CC4)c3n2)c1
InChIInChI=1S/C25H27FN8O2/c26-21-2-1-17(12-28-21)15-32-5-3-19(4-6-32)34-16-29-22-24(33-7-9-36-10-8-33)30-23(31-25(22)34)18-11-20(35)14-27-13-18/h1-2,11-14,16,19,35H,3-10,15H2
InChIKeyXRNPOAWCERFOHE-UHFFFAOYSA-N
MW490.54 g/mol
LogP2.80
Rot. Bonds5

About 5-[9-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]pyridin-3-ol

5-[9-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]pyridin-3-ol (PubChem CID 25071516) has the molecular formula C25H27FN8O2 and a molecular weight of 490.54 g/mol. Its IUPAC name is 5-[9-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]pyridin-3-ol.

Molecular Properties

Compound Name5-[9-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]pyridin-3-ol
PubChem CID25071516
Molecular FormulaC25H27FN8O2
Molecular Weight490.54 g/mol
Exact Mass490.22
IUPAC Name5-[9-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]pyridin-3-ol
SMILESOc1cncc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccc(F)nc5)CC4)c3n2)c1
InChIInChI=1S/C25H27FN8O2/c26-21-2-1-17(12-28-21)15-32-5-3-19(4-6-32)34-16-29-22-24(33-7-9-36-10-8-33)30-23(31-25(22)34)18-11-20(35)14-27-13-18/h1-2,11-14,16,19,35H,3-10,15H2
InChIKeyXRNPOAWCERFOHE-UHFFFAOYSA-N
XLogP2.80
TPSA105.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[9-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]pyridin-3-ol?
The IUPAC name of 5-[9-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]pyridin-3-ol (CID 25071516) is 5-[9-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]pyridin-3-ol.
What is the SMILES notation for 5-[9-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]pyridin-3-ol?
The canonical SMILES for 5-[9-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]pyridin-3-ol is Oc1cncc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccc(F)nc5)CC4)c3n2)c1.
What is the InChIKey of 5-[9-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]pyridin-3-ol?
The InChIKey is XRNPOAWCERFOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN8O2/c26-21-2-1-17(12-28-21)15-32-5-3-19(4-6-32)34-16-29-22-24(33-7-9-36-10-8-33)30-23(31-25(22)34)18-11-20(35)14-27-13-18/h1-2,11-14,16,19,35H,3-10,15H2.
What are the key properties of 5-[9-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]pyridin-3-ol?
5-[9-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]pyridin-3-ol has a molecular weight of 490.54 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]pyridin-3-ol is sourced from PubChem (CID 25071516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).