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

C17H16FN3O3S — CID 46182661

IUPAC4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12
InChIInChI=1S/C17H16FN3O3S/c1-8(2)24-12-6-10(18)4-5-11(12)21-15-13-9(3)14(17(22)23)25-16(13)20-7-19-15/h4-8H,1-3H3,(H,22,23)(H,19,20,21)
InChIKeyCRQZRBXFLRRAIQ-UHFFFAOYSA-N
MW361.40 g/mol
LogP4.37
Rot. Bonds5

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

4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 46182661) has the molecular formula C17H16FN3O3S and a molecular weight of 361.40 g/mol. Its IUPAC name is 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID46182661
Molecular FormulaC17H16FN3O3S
Molecular Weight361.40 g/mol
Exact Mass361.09
IUPAC Name4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12
InChIInChI=1S/C17H16FN3O3S/c1-8(2)24-12-6-10(18)4-5-11(12)21-15-13-9(3)14(17(22)23)25-16(13)20-7-19-15/h4-8H,1-3H3,(H,22,23)(H,19,20,21)
InChIKeyCRQZRBXFLRRAIQ-UHFFFAOYSA-N
XLogP4.37
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (CID 46182661) is 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12.
What is the InChIKey of 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is CRQZRBXFLRRAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3S/c1-8(2)24-12-6-10(18)4-5-11(12)21-15-13-9(3)14(17(22)23)25-16(13)20-7-19-15/h4-8H,1-3H3,(H,22,23)(H,19,20,21).
What are the key properties of 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 361.40 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 46182661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).