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

C21H22FN5O2 — CID 85469034

IUPAC4-fluoro-3-methoxy-N-methyl-5-[2-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-5-yl]ethyl]benzamide
SMILESCNC(=O)c1cc(CCc2cnc(Nc3ccnc(C)c3)nc2)c(F)c(OC)c1
InChIInChI=1S/C21H22FN5O2/c1-13-8-17(6-7-24-13)27-21-25-11-14(12-26-21)4-5-15-9-16(20(28)23-2)10-18(29-3)19(15)22/h6-12H,4-5H2,1-3H3,(H,23,28)(H,24,25,26,27)
InChIKeyINFXLWCPIGTFJC-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.22
Rot. Bonds7

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

4-fluoro-3-methoxy-N-methyl-5-[2-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-5-yl]ethyl]benzamide (PubChem CID 85469034) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is 4-fluoro-3-methoxy-N-methyl-5-[2-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-5-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-3-methoxy-N-methyl-5-[2-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-5-yl]ethyl]benzamide
PubChem CID85469034
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name4-fluoro-3-methoxy-N-methyl-5-[2-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-5-yl]ethyl]benzamide
SMILESCNC(=O)c1cc(CCc2cnc(Nc3ccnc(C)c3)nc2)c(F)c(OC)c1
InChIInChI=1S/C21H22FN5O2/c1-13-8-17(6-7-24-13)27-21-25-11-14(12-26-21)4-5-15-9-16(20(28)23-2)10-18(29-3)19(15)22/h6-12H,4-5H2,1-3H3,(H,23,28)(H,24,25,26,27)
InChIKeyINFXLWCPIGTFJC-UHFFFAOYSA-N
XLogP3.22
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methoxy-N-methyl-5-[2-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-5-yl]ethyl]benzamide?
The IUPAC name of 4-fluoro-3-methoxy-N-methyl-5-[2-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-5-yl]ethyl]benzamide (CID 85469034) is 4-fluoro-3-methoxy-N-methyl-5-[2-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-5-yl]ethyl]benzamide.
What is the SMILES notation for 4-fluoro-3-methoxy-N-methyl-5-[2-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-5-yl]ethyl]benzamide?
The canonical SMILES for 4-fluoro-3-methoxy-N-methyl-5-[2-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-5-yl]ethyl]benzamide is CNC(=O)c1cc(CCc2cnc(Nc3ccnc(C)c3)nc2)c(F)c(OC)c1.
What is the InChIKey of 4-fluoro-3-methoxy-N-methyl-5-[2-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-5-yl]ethyl]benzamide?
The InChIKey is INFXLWCPIGTFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-13-8-17(6-7-24-13)27-21-25-11-14(12-26-21)4-5-15-9-16(20(28)23-2)10-18(29-3)19(15)22/h6-12H,4-5H2,1-3H3,(H,23,28)(H,24,25,26,27).
What are the key properties of 4-fluoro-3-methoxy-N-methyl-5-[2-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-5-yl]ethyl]benzamide?
4-fluoro-3-methoxy-N-methyl-5-[2-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-5-yl]ethyl]benzamide has a molecular weight of 395.44 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methoxy-N-methyl-5-[2-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-5-yl]ethyl]benzamide is sourced from PubChem (CID 85469034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).