4-[[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]methyl]benzamide

C21H23FN6O2 — CID 91611103

IUPAC4-[[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]methyl]benzamide
SMILESCc1ncc(-c2nc(NCc3ccc(C(N)=O)cc3)ncc2F)n1C1CCOCC1
InChIInChI=1S/C21H23FN6O2/c1-13-24-12-18(28(13)16-6-8-30-9-7-16)19-17(22)11-26-21(27-19)25-10-14-2-4-15(5-3-14)20(23)29/h2-5,11-12,16H,6-10H2,1H3,(H2,23,29)(H,25,26,27)
InChIKeyGXWLUWWJXGDPFA-UHFFFAOYSA-N
MW410.45 g/mol
LogP2.85
Rot. Bonds6

About 4-[[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]methyl]benzamide

4-[[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]methyl]benzamide (PubChem CID 91611103) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is 4-[[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]methyl]benzamide.

Molecular Properties

Compound Name4-[[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]methyl]benzamide
PubChem CID91611103
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Name4-[[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]methyl]benzamide
SMILESCc1ncc(-c2nc(NCc3ccc(C(N)=O)cc3)ncc2F)n1C1CCOCC1
InChIInChI=1S/C21H23FN6O2/c1-13-24-12-18(28(13)16-6-8-30-9-7-16)19-17(22)11-26-21(27-19)25-10-14-2-4-15(5-3-14)20(23)29/h2-5,11-12,16H,6-10H2,1H3,(H2,23,29)(H,25,26,27)
InChIKeyGXWLUWWJXGDPFA-UHFFFAOYSA-N
XLogP2.85
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]methyl]benzamide?
The IUPAC name of 4-[[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]methyl]benzamide (CID 91611103) is 4-[[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]methyl]benzamide.
What is the SMILES notation for 4-[[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]methyl]benzamide?
The canonical SMILES for 4-[[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]methyl]benzamide is Cc1ncc(-c2nc(NCc3ccc(C(N)=O)cc3)ncc2F)n1C1CCOCC1.
What is the InChIKey of 4-[[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]methyl]benzamide?
The InChIKey is GXWLUWWJXGDPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O2/c1-13-24-12-18(28(13)16-6-8-30-9-7-16)19-17(22)11-26-21(27-19)25-10-14-2-4-15(5-3-14)20(23)29/h2-5,11-12,16H,6-10H2,1H3,(H2,23,29)(H,25,26,27).
What are the key properties of 4-[[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]methyl]benzamide?
4-[[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]methyl]benzamide has a molecular weight of 410.45 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]methyl]benzamide is sourced from PubChem (CID 91611103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).