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

C25H28FN5O3 — CID 85469475

IUPAC4-fluoro-3-methoxy-N-methyl-5-[2-[2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]ethyl]benzamide
SMILESCNC(=O)c1cc(CCc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2)c(F)c(OC)c1
InChIInChI=1S/C25H28FN5O3/c1-27-24(32)19-13-18(23(26)22(14-19)33-2)4-3-17-15-28-25(29-16-17)30-20-5-7-21(8-6-20)31-9-11-34-12-10-31/h5-8,13-16H,3-4,9-12H2,1-2H3,(H,27,32)(H,28,29,30)
InChIKeyKOOQJAXEZIMFII-UHFFFAOYSA-N
MW465.53 g/mol
LogP3.35
Rot. Bonds8

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

4-fluoro-3-methoxy-N-methyl-5-[2-[2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]ethyl]benzamide (PubChem CID 85469475) 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-(4-morpholin-4-ylanilino)pyrimidin-5-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-3-methoxy-N-methyl-5-[2-[2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]ethyl]benzamide
PubChem CID85469475
Molecular FormulaC25H28FN5O3
Molecular Weight465.53 g/mol
Exact Mass465.22
IUPAC Name4-fluoro-3-methoxy-N-methyl-5-[2-[2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]ethyl]benzamide
SMILESCNC(=O)c1cc(CCc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2)c(F)c(OC)c1
InChIInChI=1S/C25H28FN5O3/c1-27-24(32)19-13-18(23(26)22(14-19)33-2)4-3-17-15-28-25(29-16-17)30-20-5-7-21(8-6-20)31-9-11-34-12-10-31/h5-8,13-16H,3-4,9-12H2,1-2H3,(H,27,32)(H,28,29,30)
InChIKeyKOOQJAXEZIMFII-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methoxy-N-methyl-5-[2-[2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]ethyl]benzamide?
The IUPAC name of 4-fluoro-3-methoxy-N-methyl-5-[2-[2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]ethyl]benzamide (CID 85469475) is 4-fluoro-3-methoxy-N-methyl-5-[2-[2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]ethyl]benzamide.
What is the SMILES notation for 4-fluoro-3-methoxy-N-methyl-5-[2-[2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]ethyl]benzamide?
The canonical SMILES for 4-fluoro-3-methoxy-N-methyl-5-[2-[2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]ethyl]benzamide is CNC(=O)c1cc(CCc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2)c(F)c(OC)c1.
What is the InChIKey of 4-fluoro-3-methoxy-N-methyl-5-[2-[2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]ethyl]benzamide?
The InChIKey is KOOQJAXEZIMFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3/c1-27-24(32)19-13-18(23(26)22(14-19)33-2)4-3-17-15-28-25(29-16-17)30-20-5-7-21(8-6-20)31-9-11-34-12-10-31/h5-8,13-16H,3-4,9-12H2,1-2H3,(H,27,32)(H,28,29,30).
What are the key properties of 4-fluoro-3-methoxy-N-methyl-5-[2-[2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]ethyl]benzamide?
4-fluoro-3-methoxy-N-methyl-5-[2-[2-(4-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-(4-morpholin-4-ylanilino)pyrimidin-5-yl]ethyl]benzamide is sourced from PubChem (CID 85469475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).