3-[[4-[3-(4-fluoro-2-methylphenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide

C22H22FN5O2 — CID 53348208

IUPAC3-[[4-[3-(4-fluoro-2-methylphenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(F)cc4C)C3)n2)c1
InChIInChI=1S/C22H22FN5O2/c1-14-10-16(23)6-7-19(14)30-18-12-28(13-18)20-8-9-25-22(27-20)26-17-5-3-4-15(11-17)21(29)24-2/h3-11,18H,12-13H2,1-2H3,(H,24,29)(H,25,26,27)
InChIKeyMFAKJGXMORSMIX-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.29
Rot. Bonds6

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

3-[[4-[3-(4-fluoro-2-methylphenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide (PubChem CID 53348208) has the molecular formula C22H22FN5O2 and a molecular weight of 407.45 g/mol. Its IUPAC name is 3-[[4-[3-(4-fluoro-2-methylphenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[4-[3-(4-fluoro-2-methylphenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide
PubChem CID53348208
Molecular FormulaC22H22FN5O2
Molecular Weight407.45 g/mol
Exact Mass407.18
IUPAC Name3-[[4-[3-(4-fluoro-2-methylphenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(F)cc4C)C3)n2)c1
InChIInChI=1S/C22H22FN5O2/c1-14-10-16(23)6-7-19(14)30-18-12-28(13-18)20-8-9-25-22(27-20)26-17-5-3-4-15(11-17)21(29)24-2/h3-11,18H,12-13H2,1-2H3,(H,24,29)(H,25,26,27)
InChIKeyMFAKJGXMORSMIX-UHFFFAOYSA-N
XLogP3.29
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(4-fluoro-2-methylphenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 3-[[4-[3-(4-fluoro-2-methylphenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide (CID 53348208) is 3-[[4-[3-(4-fluoro-2-methylphenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 3-[[4-[3-(4-fluoro-2-methylphenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 3-[[4-[3-(4-fluoro-2-methylphenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide is CNC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(F)cc4C)C3)n2)c1.
What is the InChIKey of 3-[[4-[3-(4-fluoro-2-methylphenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide?
The InChIKey is MFAKJGXMORSMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2/c1-14-10-16(23)6-7-19(14)30-18-12-28(13-18)20-8-9-25-22(27-20)26-17-5-3-4-15(11-17)21(29)24-2/h3-11,18H,12-13H2,1-2H3,(H,24,29)(H,25,26,27).
What are the key properties of 3-[[4-[3-(4-fluoro-2-methylphenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide?
3-[[4-[3-(4-fluoro-2-methylphenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide has a molecular weight of 407.45 g/mol, XLogP of 3.29, 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-fluoro-2-methylphenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 53348208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).