4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

C15H12F2N4O3S — CID 53374987

IUPAC4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncnc(Nc3cccnc3OCC(F)F)c12
InChIInChI=1S/C15H12F2N4O3S/c1-7-10-12(19-6-20-14(10)25-11(7)15(22)23)21-8-3-2-4-18-13(8)24-5-9(16)17/h2-4,6,9H,5H2,1H3,(H,22,23)(H,19,20,21)
InChIKeySUGZBGPEURLWGH-UHFFFAOYSA-N
MW366.35 g/mol
LogP3.48
Rot. Bonds6

About 4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 53374987) has the molecular formula C15H12F2N4O3S and a molecular weight of 366.35 g/mol. Its IUPAC name is 4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID53374987
Molecular FormulaC15H12F2N4O3S
Molecular Weight366.35 g/mol
Exact Mass366.06
IUPAC Name4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncnc(Nc3cccnc3OCC(F)F)c12
InChIInChI=1S/C15H12F2N4O3S/c1-7-10-12(19-6-20-14(10)25-11(7)15(22)23)21-8-3-2-4-18-13(8)24-5-9(16)17/h2-4,6,9H,5H2,1H3,(H,22,23)(H,19,20,21)
InChIKeySUGZBGPEURLWGH-UHFFFAOYSA-N
XLogP3.48
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (CID 53374987) is 4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2ncnc(Nc3cccnc3OCC(F)F)c12.
What is the InChIKey of 4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is SUGZBGPEURLWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N4O3S/c1-7-10-12(19-6-20-14(10)25-11(7)15(22)23)21-8-3-2-4-18-13(8)24-5-9(16)17/h2-4,6,9H,5H2,1H3,(H,22,23)(H,19,20,21).
What are the key properties of 4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 366.35 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 53374987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).