3-[[4-[3-(4-chloro-3-fluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide

C21H19ClFN5O2 — CID 53372343

IUPAC3-[[4-[3-(4-chloro-3-fluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(Cl)c(F)c4)C3)n2)c1
InChIInChI=1S/C21H19ClFN5O2/c1-24-20(29)13-3-2-4-14(9-13)26-21-25-8-7-19(27-21)28-11-16(12-28)30-15-5-6-17(22)18(23)10-15/h2-10,16H,11-12H2,1H3,(H,24,29)(H,25,26,27)
InChIKeyVXWZOUNYVFDDIY-UHFFFAOYSA-N
MW427.87 g/mol
LogP3.64
Rot. Bonds6

About 3-[[4-[3-(4-chloro-3-fluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide

3-[[4-[3-(4-chloro-3-fluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide (PubChem CID 53372343) has the molecular formula C21H19ClFN5O2 and a molecular weight of 427.87 g/mol. Its IUPAC name is 3-[[4-[3-(4-chloro-3-fluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[4-[3-(4-chloro-3-fluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide
PubChem CID53372343
Molecular FormulaC21H19ClFN5O2
Molecular Weight427.87 g/mol
Exact Mass427.12
IUPAC Name3-[[4-[3-(4-chloro-3-fluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(Cl)c(F)c4)C3)n2)c1
InChIInChI=1S/C21H19ClFN5O2/c1-24-20(29)13-3-2-4-14(9-13)26-21-25-8-7-19(27-21)28-11-16(12-28)30-15-5-6-17(22)18(23)10-15/h2-10,16H,11-12H2,1H3,(H,24,29)(H,25,26,27)
InChIKeyVXWZOUNYVFDDIY-UHFFFAOYSA-N
XLogP3.64
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.87
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[4-[3-(4-chloro-3-fluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(4-chloro-3-fluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 3-[[4-[3-(4-chloro-3-fluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide (CID 53372343) is 3-[[4-[3-(4-chloro-3-fluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 3-[[4-[3-(4-chloro-3-fluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 3-[[4-[3-(4-chloro-3-fluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide is CNC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(Cl)c(F)c4)C3)n2)c1.
What is the InChIKey of 3-[[4-[3-(4-chloro-3-fluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide?
The InChIKey is VXWZOUNYVFDDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O2/c1-24-20(29)13-3-2-4-14(9-13)26-21-25-8-7-19(27-21)28-11-16(12-28)30-15-5-6-17(22)18(23)10-15/h2-10,16H,11-12H2,1H3,(H,24,29)(H,25,26,27).
What are the key properties of 3-[[4-[3-(4-chloro-3-fluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide?
3-[[4-[3-(4-chloro-3-fluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide has a molecular weight of 427.87 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(4-chloro-3-fluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 53372343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).