5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxylic acid

C16H16FN5O2S — CID 59145171

IUPAC5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxylic acid
SMILESCc1ncc(-c2nc(Nc3ccc(C(=O)O)s3)ncc2F)n1C(C)C
InChIInChI=1S/C16H16FN5O2S/c1-8(2)22-9(3)18-7-11(22)14-10(17)6-19-16(21-14)20-13-5-4-12(25-13)15(23)24/h4-8H,1-3H3,(H,23,24)(H,19,20,21)
InChIKeyISPAIYCBLQAUAT-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.87
Rot. Bonds5

About 5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxylic acid

5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxylic acid (PubChem CID 59145171) has the molecular formula C16H16FN5O2S and a molecular weight of 361.40 g/mol. Its IUPAC name is 5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxylic acid
PubChem CID59145171
Molecular FormulaC16H16FN5O2S
Molecular Weight361.40 g/mol
Exact Mass361.10
IUPAC Name5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxylic acid
SMILESCc1ncc(-c2nc(Nc3ccc(C(=O)O)s3)ncc2F)n1C(C)C
InChIInChI=1S/C16H16FN5O2S/c1-8(2)22-9(3)18-7-11(22)14-10(17)6-19-16(21-14)20-13-5-4-12(25-13)15(23)24/h4-8H,1-3H3,(H,23,24)(H,19,20,21)
InChIKeyISPAIYCBLQAUAT-UHFFFAOYSA-N
XLogP3.87
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxylic acid (CID 59145171) is 5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxylic acid is Cc1ncc(-c2nc(Nc3ccc(C(=O)O)s3)ncc2F)n1C(C)C.
What is the InChIKey of 5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxylic acid?
The InChIKey is ISPAIYCBLQAUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O2S/c1-8(2)22-9(3)18-7-11(22)14-10(17)6-19-16(21-14)20-13-5-4-12(25-13)15(23)24/h4-8H,1-3H3,(H,23,24)(H,19,20,21).
What are the key properties of 5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxylic acid?
5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxylic acid has a molecular weight of 361.40 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 59145171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).