1-[3-[[5-[2-(3-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidin-1-yl]prop-2-en-1-one

C22H19FN4O2 — CID 158634297

IUPAC1-[3-[[5-[2-(3-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Cc2cncc(-c3cnc(Oc4cccc(F)c4)nc3)c2)C1
InChIInChI=1S/C22H19FN4O2/c1-2-21(28)27-13-16(14-27)6-15-7-17(10-24-9-15)18-11-25-22(26-12-18)29-20-5-3-4-19(23)8-20/h2-5,7-12,16H,1,6,13-14H2
InChIKeyHZOSNUYJEWCMEK-UHFFFAOYSA-N
MW390.42 g/mol
LogP3.66
Rot. Bonds6

About 1-[3-[[5-[2-(3-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidin-1-yl]prop-2-en-1-one

1-[3-[[5-[2-(3-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 158634297) has the molecular formula C22H19FN4O2 and a molecular weight of 390.42 g/mol. Its IUPAC name is 1-[3-[[5-[2-(3-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[5-[2-(3-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidin-1-yl]prop-2-en-1-one
PubChem CID158634297
Molecular FormulaC22H19FN4O2
Molecular Weight390.42 g/mol
Exact Mass390.15
IUPAC Name1-[3-[[5-[2-(3-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Cc2cncc(-c3cnc(Oc4cccc(F)c4)nc3)c2)C1
InChIInChI=1S/C22H19FN4O2/c1-2-21(28)27-13-16(14-27)6-15-7-17(10-24-9-15)18-11-25-22(26-12-18)29-20-5-3-4-19(23)8-20/h2-5,7-12,16H,1,6,13-14H2
InChIKeyHZOSNUYJEWCMEK-UHFFFAOYSA-N
XLogP3.66
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-[[5-[2-(3-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[[5-[2-(3-chlorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidine-1-carboxylate
CID 157303263
1-[3-[[5-[2-(3-chloro-2-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]amino]azetidin-1-yl]prop-2-en-1-one
CID 150362662
1-[3-[[5-[2-(3-chlorophenoxy)pyrimidin-5-yl]-3-pyridinyl]amino]-3-methylazetidin-1-yl]prop-2-en-1-one
CID 151519355
2-(4-phenoxyphenoxy)-5-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]pyridine-3-carboxamide
CID 146929608
1-[3-[[5-[2-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]-3-pyridinyl]amino]azetidin-1-yl]prop-2-en-1-one
CID 151568940
1-[3-[[6-[2-(3-chlorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]methyl]-3-methylazetidin-1-yl]prop-2-en-1-one
CID 160524964
1-[3-[[3-(1,1-difluoroethyl)phenyl]methyl]azetidin-1-yl]prop-2-en-1-one
CID 167677057
1-[(3R)-3-[3-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130409142
1-[3-[[6-[2-(4-chlorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one
CID 150844827
3-[3-fluoro-4-(3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
CID 129032038
1-[(3R)-3-[3-[4-(3-fluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130247406
1-[3-[[6-[2-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-5-yl]pyrazin-2-yl]methyl]azetidin-1-yl]prop-2-en-1-one
CID 162012459

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-[2-(3-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[5-[2-(3-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidin-1-yl]prop-2-en-1-one (CID 158634297) is 1-[3-[[5-[2-(3-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[5-[2-(3-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[5-[2-(3-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(Cc2cncc(-c3cnc(Oc4cccc(F)c4)nc3)c2)C1.
What is the InChIKey of 1-[3-[[5-[2-(3-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is HZOSNUYJEWCMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2/c1-2-21(28)27-13-16(14-27)6-15-7-17(10-24-9-15)18-11-25-22(26-12-18)29-20-5-3-4-19(23)8-20/h2-5,7-12,16H,1,6,13-14H2.
What are the key properties of 1-[3-[[5-[2-(3-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[[5-[2-(3-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 390.42 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-[2-(3-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158634297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).