4-fluoro-3-methoxy-N-methyl-5-[2-[2-(3-morpholin-4-ylanilino)pyrimidin-5-yl]ethyl]benzamide

C25H28FN5O3 — CID 85468814

IUPAC4-fluoro-3-methoxy-N-methyl-5-[2-[2-(3-morpholin-4-ylanilino)pyrimidin-5-yl]ethyl]benzamide
SMILESCNC(=O)c1cc(CCc2cnc(Nc3cccc(N4CCOCC4)c3)nc2)c(F)c(OC)c1
InChIInChI=1S/C25H28FN5O3/c1-27-24(32)19-12-18(23(26)22(13-19)33-2)7-6-17-15-28-25(29-16-17)30-20-4-3-5-21(14-20)31-8-10-34-11-9-31/h3-5,12-16H,6-11H2,1-2H3,(H,27,32)(H,28,29,30)
InChIKeyQOZQIEHZHBARBJ-UHFFFAOYSA-N
MW465.53 g/mol
LogP3.35
Rot. Bonds8

About 4-fluoro-3-methoxy-N-methyl-5-[2-[2-(3-morpholin-4-ylanilino)pyrimidin-5-yl]ethyl]benzamide

4-fluoro-3-methoxy-N-methyl-5-[2-[2-(3-morpholin-4-ylanilino)pyrimidin-5-yl]ethyl]benzamide (PubChem CID 85468814) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is 4-fluoro-3-methoxy-N-methyl-5-[2-[2-(3-morpholin-4-ylanilino)pyrimidin-5-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-3-methoxy-N-methyl-5-[2-[2-(3-morpholin-4-ylanilino)pyrimidin-5-yl]ethyl]benzamide
PubChem CID85468814
Molecular FormulaC25H28FN5O3
Molecular Weight465.53 g/mol
Exact Mass465.22
IUPAC Name4-fluoro-3-methoxy-N-methyl-5-[2-[2-(3-morpholin-4-ylanilino)pyrimidin-5-yl]ethyl]benzamide
SMILESCNC(=O)c1cc(CCc2cnc(Nc3cccc(N4CCOCC4)c3)nc2)c(F)c(OC)c1
InChIInChI=1S/C25H28FN5O3/c1-27-24(32)19-12-18(23(26)22(13-19)33-2)7-6-17-15-28-25(29-16-17)30-20-4-3-5-21(14-20)31-8-10-34-11-9-31/h3-5,12-16H,6-11H2,1-2H3,(H,27,32)(H,28,29,30)
InChIKeyQOZQIEHZHBARBJ-UHFFFAOYSA-N
XLogP3.35
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methoxy-N-methyl-5-[2-[2-(3-morpholin-4-ylanilino)pyrimidin-5-yl]ethyl]benzamide?
The IUPAC name of 4-fluoro-3-methoxy-N-methyl-5-[2-[2-(3-morpholin-4-ylanilino)pyrimidin-5-yl]ethyl]benzamide (CID 85468814) is 4-fluoro-3-methoxy-N-methyl-5-[2-[2-(3-morpholin-4-ylanilino)pyrimidin-5-yl]ethyl]benzamide.
What is the SMILES notation for 4-fluoro-3-methoxy-N-methyl-5-[2-[2-(3-morpholin-4-ylanilino)pyrimidin-5-yl]ethyl]benzamide?
The canonical SMILES for 4-fluoro-3-methoxy-N-methyl-5-[2-[2-(3-morpholin-4-ylanilino)pyrimidin-5-yl]ethyl]benzamide is CNC(=O)c1cc(CCc2cnc(Nc3cccc(N4CCOCC4)c3)nc2)c(F)c(OC)c1.
What is the InChIKey of 4-fluoro-3-methoxy-N-methyl-5-[2-[2-(3-morpholin-4-ylanilino)pyrimidin-5-yl]ethyl]benzamide?
The InChIKey is QOZQIEHZHBARBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3/c1-27-24(32)19-12-18(23(26)22(13-19)33-2)7-6-17-15-28-25(29-16-17)30-20-4-3-5-21(14-20)31-8-10-34-11-9-31/h3-5,12-16H,6-11H2,1-2H3,(H,27,32)(H,28,29,30).
What are the key properties of 4-fluoro-3-methoxy-N-methyl-5-[2-[2-(3-morpholin-4-ylanilino)pyrimidin-5-yl]ethyl]benzamide?
4-fluoro-3-methoxy-N-methyl-5-[2-[2-(3-morpholin-4-ylanilino)pyrimidin-5-yl]ethyl]benzamide has a molecular weight of 465.53 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methoxy-N-methyl-5-[2-[2-(3-morpholin-4-ylanilino)pyrimidin-5-yl]ethyl]benzamide is sourced from PubChem (CID 85468814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).