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

C20H21FN6O3 — CID 23728666

IUPACmethyl 5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(Nc2ncc(F)c(-c3cnc(C)n3C3CCOCC3)n2)cn1
InChIInChI=1S/C20H21FN6O3/c1-12-22-11-17(27(12)14-5-7-30-8-6-14)18-15(21)10-24-20(26-18)25-13-3-4-16(23-9-13)19(28)29-2/h3-4,9-11,14H,5-8H2,1-2H3,(H,24,25,26)
InChIKeyIRKILXVJBVZVBW-UHFFFAOYSA-N
MW412.43 g/mol
LogP3.06
Rot. Bonds5

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

methyl 5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridine-2-carboxylate (PubChem CID 23728666) has the molecular formula C20H21FN6O3 and a molecular weight of 412.43 g/mol. Its IUPAC name is methyl 5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridine-2-carboxylate
PubChem CID23728666
Molecular FormulaC20H21FN6O3
Molecular Weight412.43 g/mol
Exact Mass412.17
IUPAC Namemethyl 5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(Nc2ncc(F)c(-c3cnc(C)n3C3CCOCC3)n2)cn1
InChIInChI=1S/C20H21FN6O3/c1-12-22-11-17(27(12)14-5-7-30-8-6-14)18-15(21)10-24-20(26-18)25-13-3-4-16(23-9-13)19(28)29-2/h3-4,9-11,14H,5-8H2,1-2H3,(H,24,25,26)
InChIKeyIRKILXVJBVZVBW-UHFFFAOYSA-N
XLogP3.06
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridine-2-carboxylate (CID 23728666) is methyl 5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridine-2-carboxylate is COC(=O)c1ccc(Nc2ncc(F)c(-c3cnc(C)n3C3CCOCC3)n2)cn1.
What is the InChIKey of methyl 5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridine-2-carboxylate?
The InChIKey is IRKILXVJBVZVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O3/c1-12-22-11-17(27(12)14-5-7-30-8-6-14)18-15(21)10-24-20(26-18)25-13-3-4-16(23-9-13)19(28)29-2/h3-4,9-11,14H,5-8H2,1-2H3,(H,24,25,26).
What are the key properties of methyl 5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridine-2-carboxylate?
methyl 5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridine-2-carboxylate has a molecular weight of 412.43 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 23728666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).