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

C26H28FN7O2 — CID 25073694

IUPAC3-[9-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenol
SMILESOc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccc(F)nc5)CC4)c3n2)c1
InChIInChI=1S/C26H28FN7O2/c27-22-5-4-18(15-28-22)16-32-8-6-20(7-9-32)34-17-29-23-25(33-10-12-36-13-11-33)30-24(31-26(23)34)19-2-1-3-21(35)14-19/h1-5,14-15,17,20,35H,6-13,16H2
InChIKeyLEZKOCFWAQTQON-UHFFFAOYSA-N
MW489.56 g/mol
LogP3.41
Rot. Bonds5

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

3-[9-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenol (PubChem CID 25073694) has the molecular formula C26H28FN7O2 and a molecular weight of 489.56 g/mol. Its IUPAC name is 3-[9-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenol.

Molecular Properties

Compound Name3-[9-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenol
PubChem CID25073694
Molecular FormulaC26H28FN7O2
Molecular Weight489.56 g/mol
Exact Mass489.23
IUPAC Name3-[9-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenol
SMILESOc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccc(F)nc5)CC4)c3n2)c1
InChIInChI=1S/C26H28FN7O2/c27-22-5-4-18(15-28-22)16-32-8-6-20(7-9-32)34-17-29-23-25(33-10-12-36-13-11-33)30-24(31-26(23)34)19-2-1-3-21(35)14-19/h1-5,14-15,17,20,35H,6-13,16H2
InChIKeyLEZKOCFWAQTQON-UHFFFAOYSA-N
XLogP3.41
TPSA92.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 3-[9-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenol?
The IUPAC name of 3-[9-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenol (CID 25073694) is 3-[9-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenol.
What is the SMILES notation for 3-[9-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenol?
The canonical SMILES for 3-[9-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenol is Oc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccc(F)nc5)CC4)c3n2)c1.
What is the InChIKey of 3-[9-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenol?
The InChIKey is LEZKOCFWAQTQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O2/c27-22-5-4-18(15-28-22)16-32-8-6-20(7-9-32)34-17-29-23-25(33-10-12-36-13-11-33)30-24(31-26(23)34)19-2-1-3-21(35)14-19/h1-5,14-15,17,20,35H,6-13,16H2.
What are the key properties of 3-[9-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenol?
3-[9-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenol has a molecular weight of 489.56 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenol is sourced from PubChem (CID 25073694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).