4-[4-fluoro-2-(2-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

C21H22FN3O4S — CID 67389815

IUPAC4-[4-fluoro-2-(2-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCOC1CCCCC1Oc1cc(F)ccc1Nc1ncnc2sc(C(=O)O)c(C)c12
InChIInChI=1S/C21H22FN3O4S/c1-11-17-19(23-10-24-20(17)30-18(11)21(26)27)25-13-8-7-12(22)9-16(13)29-15-6-4-3-5-14(15)28-2/h7-10,14-15H,3-6H2,1-2H3,(H,26,27)(H,23,24,25)
InChIKeyYNRJKJQLMGWSHP-UHFFFAOYSA-N
MW431.49 g/mol
LogP4.92
Rot. Bonds6

About 4-[4-fluoro-2-(2-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

4-[4-fluoro-2-(2-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 67389815) has the molecular formula C21H22FN3O4S and a molecular weight of 431.49 g/mol. Its IUPAC name is 4-[4-fluoro-2-(2-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-[4-fluoro-2-(2-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID67389815
Molecular FormulaC21H22FN3O4S
Molecular Weight431.49 g/mol
Exact Mass431.13
IUPAC Name4-[4-fluoro-2-(2-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCOC1CCCCC1Oc1cc(F)ccc1Nc1ncnc2sc(C(=O)O)c(C)c12
InChIInChI=1S/C21H22FN3O4S/c1-11-17-19(23-10-24-20(17)30-18(11)21(26)27)25-13-8-7-12(22)9-16(13)29-15-6-4-3-5-14(15)28-2/h7-10,14-15H,3-6H2,1-2H3,(H,26,27)(H,23,24,25)
InChIKeyYNRJKJQLMGWSHP-UHFFFAOYSA-N
XLogP4.92
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-[2-[acetyl(methyl)amino]cyclohexyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 67382192
4-[4-fluoro-2-[(1R,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 58421506
methyl 4-[4-fluoro-2-[(1R,2S)-2-hydroxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58421639
4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 58421486
methyl 4-[2-[(1R,3R)-2,3-dihydroxycyclohexyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58421801
4-[4-fluoro-2-(2-hydroxycyclopentyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 76781884
4-[2-[(1S,2S)-2-aminocyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 58421738
methyl 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 123463786
4-[2-[3-[acetyl(methyl)amino]cyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 76781868
4-[2-[[(3aR,6aS)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxy]-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 58421630
methyl 4-[4-fluoro-2-[(1S,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 140567670
4-[2-(1-carboxyethoxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 141309514

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-(2-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-[4-fluoro-2-(2-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (CID 67389815) is 4-[4-fluoro-2-(2-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-[4-fluoro-2-(2-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-[4-fluoro-2-(2-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is COC1CCCCC1Oc1cc(F)ccc1Nc1ncnc2sc(C(=O)O)c(C)c12.
What is the InChIKey of 4-[4-fluoro-2-(2-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is YNRJKJQLMGWSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4S/c1-11-17-19(23-10-24-20(17)30-18(11)21(26)27)25-13-8-7-12(22)9-16(13)29-15-6-4-3-5-14(15)28-2/h7-10,14-15H,3-6H2,1-2H3,(H,26,27)(H,23,24,25).
What are the key properties of 4-[4-fluoro-2-(2-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
4-[4-fluoro-2-(2-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 431.49 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-(2-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 67389815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).