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

C20H20FN3O4S — CID 58421486

IUPAC4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncnc(Nc3ccc(F)cc3OC3CCC(O)CC3)c12
InChIInChI=1S/C20H20FN3O4S/c1-10-16-18(22-9-23-19(16)29-17(10)20(26)27)24-14-7-2-11(21)8-15(14)28-13-5-3-12(25)4-6-13/h2,7-9,12-13,25H,3-6H2,1H3,(H,26,27)(H,22,23,24)
InChIKeyQYHRNLAQAYVMPS-UHFFFAOYSA-N
MW417.46 g/mol
LogP4.26
Rot. Bonds5

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

4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 58421486) has the molecular formula C20H20FN3O4S and a molecular weight of 417.46 g/mol. Its IUPAC name is 4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID58421486
Molecular FormulaC20H20FN3O4S
Molecular Weight417.46 g/mol
Exact Mass417.12
IUPAC Name4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncnc(Nc3ccc(F)cc3OC3CCC(O)CC3)c12
InChIInChI=1S/C20H20FN3O4S/c1-10-16-18(22-9-23-19(16)29-17(10)20(26)27)24-14-7-2-11(21)8-15(14)28-13-5-3-12(25)4-6-13/h2,7-9,12-13,25H,3-6H2,1H3,(H,26,27)(H,22,23,24)
InChIKeyQYHRNLAQAYVMPS-UHFFFAOYSA-N
XLogP4.26
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (CID 58421486) is 4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2ncnc(Nc3ccc(F)cc3OC3CCC(O)CC3)c12.
What is the InChIKey of 4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is QYHRNLAQAYVMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4S/c1-10-16-18(22-9-23-19(16)29-17(10)20(26)27)24-14-7-2-11(21)8-15(14)28-13-5-3-12(25)4-6-13/h2,7-9,12-13,25H,3-6H2,1H3,(H,26,27)(H,22,23,24).
What are the key properties of 4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 417.46 g/mol, XLogP of 4.26, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 58421486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).