3-[3-[1-[(6-fluoro-3-pyridinyl)methyl]azetidin-3-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenol

C23H23FN8O2 — CID 68630546

IUPAC3-[3-[1-[(6-fluoro-3-pyridinyl)methyl]azetidin-3-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenol
SMILESOc1cccc(-c2nc(N3CCOCC3)c3nnn(C4CN(Cc5ccc(F)nc5)C4)c3n2)c1
InChIInChI=1S/C23H23FN8O2/c24-19-5-4-15(11-25-19)12-30-13-17(14-30)32-23-20(28-29-32)22(31-6-8-34-9-7-31)26-21(27-23)16-2-1-3-18(33)10-16/h1-5,10-11,17,33H,6-9,12-14H2
InChIKeyQLUXJIWKUISBIA-UHFFFAOYSA-N
MW462.49 g/mol
LogP2.02
Rot. Bonds5

About 3-[3-[1-[(6-fluoro-3-pyridinyl)methyl]azetidin-3-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenol

3-[3-[1-[(6-fluoro-3-pyridinyl)methyl]azetidin-3-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenol (PubChem CID 68630546) has the molecular formula C23H23FN8O2 and a molecular weight of 462.49 g/mol. Its IUPAC name is 3-[3-[1-[(6-fluoro-3-pyridinyl)methyl]azetidin-3-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenol.

Molecular Properties

Compound Name3-[3-[1-[(6-fluoro-3-pyridinyl)methyl]azetidin-3-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenol
PubChem CID68630546
Molecular FormulaC23H23FN8O2
Molecular Weight462.49 g/mol
Exact Mass462.19
IUPAC Name3-[3-[1-[(6-fluoro-3-pyridinyl)methyl]azetidin-3-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenol
SMILESOc1cccc(-c2nc(N3CCOCC3)c3nnn(C4CN(Cc5ccc(F)nc5)C4)c3n2)c1
InChIInChI=1S/C23H23FN8O2/c24-19-5-4-15(11-25-19)12-30-13-17(14-30)32-23-20(28-29-32)22(31-6-8-34-9-7-31)26-21(27-23)16-2-1-3-18(33)10-16/h1-5,10-11,17,33H,6-9,12-14H2
InChIKeyQLUXJIWKUISBIA-UHFFFAOYSA-N
XLogP2.02
TPSA105.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 52.02
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 3-[3-[1-[(6-fluoro-3-pyridinyl)methyl]azetidin-3-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenol?
The IUPAC name of 3-[3-[1-[(6-fluoro-3-pyridinyl)methyl]azetidin-3-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenol (CID 68630546) is 3-[3-[1-[(6-fluoro-3-pyridinyl)methyl]azetidin-3-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenol.
What is the SMILES notation for 3-[3-[1-[(6-fluoro-3-pyridinyl)methyl]azetidin-3-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenol?
The canonical SMILES for 3-[3-[1-[(6-fluoro-3-pyridinyl)methyl]azetidin-3-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenol is Oc1cccc(-c2nc(N3CCOCC3)c3nnn(C4CN(Cc5ccc(F)nc5)C4)c3n2)c1.
What is the InChIKey of 3-[3-[1-[(6-fluoro-3-pyridinyl)methyl]azetidin-3-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenol?
The InChIKey is QLUXJIWKUISBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN8O2/c24-19-5-4-15(11-25-19)12-30-13-17(14-30)32-23-20(28-29-32)22(31-6-8-34-9-7-31)26-21(27-23)16-2-1-3-18(33)10-16/h1-5,10-11,17,33H,6-9,12-14H2.
What are the key properties of 3-[3-[1-[(6-fluoro-3-pyridinyl)methyl]azetidin-3-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenol?
3-[3-[1-[(6-fluoro-3-pyridinyl)methyl]azetidin-3-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenol has a molecular weight of 462.49 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-[(6-fluoro-3-pyridinyl)methyl]azetidin-3-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenol is sourced from PubChem (CID 68630546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).