4-[2-[2-[acetyl(methyl)amino]cyclohexyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

C23H25FN4O4S — CID 67382192

IUPAC4-[2-[2-[acetyl(methyl)amino]cyclohexyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCC(=O)N(C)C1CCCCC1Oc1cc(F)ccc1Nc1ncnc2sc(C(=O)O)c(C)c12
InChIInChI=1S/C23H25FN4O4S/c1-12-19-21(25-11-26-22(19)33-20(12)23(30)31)27-15-9-8-14(24)10-18(15)32-17-7-5-4-6-16(17)28(3)13(2)29/h8-11,16-17H,4-7H2,1-3H3,(H,30,31)(H,25,26,27)
InChIKeyZAQFHSURZDUDNK-UHFFFAOYSA-N
MW472.54 g/mol
LogP4.75
Rot. Bonds6

About 4-[2-[2-[acetyl(methyl)amino]cyclohexyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

4-[2-[2-[acetyl(methyl)amino]cyclohexyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 67382192) has the molecular formula C23H25FN4O4S and a molecular weight of 472.54 g/mol. Its IUPAC name is 4-[2-[2-[acetyl(methyl)amino]cyclohexyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-[2-[2-[acetyl(methyl)amino]cyclohexyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID67382192
Molecular FormulaC23H25FN4O4S
Molecular Weight472.54 g/mol
Exact Mass472.16
IUPAC Name4-[2-[2-[acetyl(methyl)amino]cyclohexyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCC(=O)N(C)C1CCCCC1Oc1cc(F)ccc1Nc1ncnc2sc(C(=O)O)c(C)c12
InChIInChI=1S/C23H25FN4O4S/c1-12-19-21(25-11-26-22(19)33-20(12)23(30)31)27-15-9-8-14(24)10-18(15)32-17-7-5-4-6-16(17)28(3)13(2)29/h8-11,16-17H,4-7H2,1-3H3,(H,30,31)(H,25,26,27)
InChIKeyZAQFHSURZDUDNK-UHFFFAOYSA-N
XLogP4.75
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[acetyl(methyl)amino]cyclohexyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-[2-[2-[acetyl(methyl)amino]cyclohexyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (CID 67382192) is 4-[2-[2-[acetyl(methyl)amino]cyclohexyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-[2-[2-[acetyl(methyl)amino]cyclohexyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-[2-[2-[acetyl(methyl)amino]cyclohexyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is CC(=O)N(C)C1CCCCC1Oc1cc(F)ccc1Nc1ncnc2sc(C(=O)O)c(C)c12.
What is the InChIKey of 4-[2-[2-[acetyl(methyl)amino]cyclohexyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is ZAQFHSURZDUDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O4S/c1-12-19-21(25-11-26-22(19)33-20(12)23(30)31)27-15-9-8-14(24)10-18(15)32-17-7-5-4-6-16(17)28(3)13(2)29/h8-11,16-17H,4-7H2,1-3H3,(H,30,31)(H,25,26,27).
What are the key properties of 4-[2-[2-[acetyl(methyl)amino]cyclohexyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
4-[2-[2-[acetyl(methyl)amino]cyclohexyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 472.54 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[acetyl(methyl)amino]cyclohexyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 67382192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).