methyl 3-fluoro-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]benzoate

C20H16FN5O2 — CID 59176896

IUPACmethyl 3-fluoro-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nccc(-c3c(C)nc4ccccn34)n2)c(F)c1
InChIInChI=1S/C20H16FN5O2/c1-12-18(26-10-4-3-5-17(26)23-12)16-8-9-22-20(25-16)24-15-7-6-13(11-14(15)21)19(27)28-2/h3-11H,1-2H3,(H,22,24,25)
InChIKeyVLMBOZQIWCEHNQ-UHFFFAOYSA-N
MW377.38 g/mol
LogP3.77
Rot. Bonds4

About methyl 3-fluoro-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]benzoate

methyl 3-fluoro-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]benzoate (PubChem CID 59176896) has the molecular formula C20H16FN5O2 and a molecular weight of 377.38 g/mol. Its IUPAC name is methyl 3-fluoro-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]benzoate
PubChem CID59176896
Molecular FormulaC20H16FN5O2
Molecular Weight377.38 g/mol
Exact Mass377.13
IUPAC Namemethyl 3-fluoro-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nccc(-c3c(C)nc4ccccn34)n2)c(F)c1
InChIInChI=1S/C20H16FN5O2/c1-12-18(26-10-4-3-5-17(26)23-12)16-8-9-22-20(25-16)24-15-7-6-13(11-14(15)21)19(27)28-2/h3-11H,1-2H3,(H,22,24,25)
InChIKeyVLMBOZQIWCEHNQ-UHFFFAOYSA-N
XLogP3.77
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 3-fluoro-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]benzoate (CID 59176896) is methyl 3-fluoro-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 3-fluoro-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 3-fluoro-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nccc(-c3c(C)nc4ccccn34)n2)c(F)c1.
What is the InChIKey of methyl 3-fluoro-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]benzoate?
The InChIKey is VLMBOZQIWCEHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O2/c1-12-18(26-10-4-3-5-17(26)23-12)16-8-9-22-20(25-16)24-15-7-6-13(11-14(15)21)19(27)28-2/h3-11H,1-2H3,(H,22,24,25).
What are the key properties of methyl 3-fluoro-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]benzoate?
methyl 3-fluoro-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]benzoate has a molecular weight of 377.38 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 59176896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).