5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid

C16H13F3N4O3S — CID 53374892

IUPAC5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncnc(Nc3cccnc3OC(C)C(F)(F)F)c12
InChIInChI=1S/C16H13F3N4O3S/c1-7-10-12(21-6-22-14(10)27-11(7)15(24)25)23-9-4-3-5-20-13(9)26-8(2)16(17,18)19/h3-6,8H,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyMOIMTYHINWJRFX-UHFFFAOYSA-N
MW398.37 g/mol
LogP4.17
Rot. Bonds5

About 5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid

5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 53374892) has the molecular formula C16H13F3N4O3S and a molecular weight of 398.37 g/mol. Its IUPAC name is 5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID53374892
Molecular FormulaC16H13F3N4O3S
Molecular Weight398.37 g/mol
Exact Mass398.07
IUPAC Name5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncnc(Nc3cccnc3OC(C)C(F)(F)F)c12
InChIInChI=1S/C16H13F3N4O3S/c1-7-10-12(21-6-22-14(10)27-11(7)15(24)25)23-9-4-3-5-20-13(9)26-8(2)16(17,18)19/h3-6,8H,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyMOIMTYHINWJRFX-UHFFFAOYSA-N
XLogP4.17
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 53374892) is 5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2ncnc(Nc3cccnc3OC(C)C(F)(F)F)c12.
What is the InChIKey of 5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is MOIMTYHINWJRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O3S/c1-7-10-12(21-6-22-14(10)27-11(7)15(24)25)23-9-4-3-5-20-13(9)26-8(2)16(17,18)19/h3-6,8H,1-2H3,(H,24,25)(H,21,22,23).
What are the key properties of 5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid?
5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 398.37 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 53374892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).