3-[[2-[3-(4-chloro-2-fluorophenoxy)azetidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzamide

C21H18ClF2N5O2 — CID 53372861

IUPAC3-[[2-[3-(4-chloro-2-fluorophenoxy)azetidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2nc(N3CC(Oc4ccc(Cl)cc4F)C3)ncc2F)c1
InChIInChI=1S/C21H18ClF2N5O2/c1-25-20(30)12-3-2-4-14(7-12)27-19-17(24)9-26-21(28-19)29-10-15(11-29)31-18-6-5-13(22)8-16(18)23/h2-9,15H,10-11H2,1H3,(H,25,30)(H,26,27,28)
InChIKeyBQGWSDORRRRCOV-UHFFFAOYSA-N
MW445.86 g/mol
LogP3.78
Rot. Bonds6

About 3-[[2-[3-(4-chloro-2-fluorophenoxy)azetidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzamide

3-[[2-[3-(4-chloro-2-fluorophenoxy)azetidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 53372861) has the molecular formula C21H18ClF2N5O2 and a molecular weight of 445.86 g/mol. Its IUPAC name is 3-[[2-[3-(4-chloro-2-fluorophenoxy)azetidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[2-[3-(4-chloro-2-fluorophenoxy)azetidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID53372861
Molecular FormulaC21H18ClF2N5O2
Molecular Weight445.86 g/mol
Exact Mass445.11
IUPAC Name3-[[2-[3-(4-chloro-2-fluorophenoxy)azetidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2nc(N3CC(Oc4ccc(Cl)cc4F)C3)ncc2F)c1
InChIInChI=1S/C21H18ClF2N5O2/c1-25-20(30)12-3-2-4-14(7-12)27-19-17(24)9-26-21(28-19)29-10-15(11-29)31-18-6-5-13(22)8-16(18)23/h2-9,15H,10-11H2,1H3,(H,25,30)(H,26,27,28)
InChIKeyBQGWSDORRRRCOV-UHFFFAOYSA-N
XLogP3.78
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.86
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-(4-chloro-2-fluorophenoxy)azetidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 3-[[2-[3-(4-chloro-2-fluorophenoxy)azetidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzamide (CID 53372861) is 3-[[2-[3-(4-chloro-2-fluorophenoxy)azetidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 3-[[2-[3-(4-chloro-2-fluorophenoxy)azetidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 3-[[2-[3-(4-chloro-2-fluorophenoxy)azetidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1cccc(Nc2nc(N3CC(Oc4ccc(Cl)cc4F)C3)ncc2F)c1.
What is the InChIKey of 3-[[2-[3-(4-chloro-2-fluorophenoxy)azetidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is BQGWSDORRRRCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N5O2/c1-25-20(30)12-3-2-4-14(7-12)27-19-17(24)9-26-21(28-19)29-10-15(11-29)31-18-6-5-13(22)8-16(18)23/h2-9,15H,10-11H2,1H3,(H,25,30)(H,26,27,28).
What are the key properties of 3-[[2-[3-(4-chloro-2-fluorophenoxy)azetidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzamide?
3-[[2-[3-(4-chloro-2-fluorophenoxy)azetidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 445.86 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-(4-chloro-2-fluorophenoxy)azetidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 53372861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).