4-(4-fluoro-2-propan-2-yloxyanilino)-N-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

C20H23FN4O3S — CID 122194700

IUPAC4-(4-fluoro-2-propan-2-yloxyanilino)-N-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOCCNC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC(C)C)c2c1C
InChIInChI=1S/C20H23FN4O3S/c1-11(2)28-15-9-13(21)5-6-14(15)25-18-16-12(3)17(19(26)22-7-8-27-4)29-20(16)24-10-23-18/h5-6,9-11H,7-8H2,1-4H3,(H,22,26)(H,23,24,25)
InChIKeyGOGWEKLFSKGXQA-UHFFFAOYSA-N
MW418.49 g/mol
LogP4.05
Rot. Bonds8

About 4-(4-fluoro-2-propan-2-yloxyanilino)-N-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

4-(4-fluoro-2-propan-2-yloxyanilino)-N-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 122194700) has the molecular formula C20H23FN4O3S and a molecular weight of 418.49 g/mol. Its IUPAC name is 4-(4-fluoro-2-propan-2-yloxyanilino)-N-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-(4-fluoro-2-propan-2-yloxyanilino)-N-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID122194700
Molecular FormulaC20H23FN4O3S
Molecular Weight418.49 g/mol
Exact Mass418.15
IUPAC Name4-(4-fluoro-2-propan-2-yloxyanilino)-N-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOCCNC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC(C)C)c2c1C
InChIInChI=1S/C20H23FN4O3S/c1-11(2)28-15-9-13(21)5-6-14(15)25-18-16-12(3)17(19(26)22-7-8-27-4)29-20(16)24-10-23-18/h5-6,9-11H,7-8H2,1-4H3,(H,22,26)(H,23,24,25)
InChIKeyGOGWEKLFSKGXQA-UHFFFAOYSA-N
XLogP4.05
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-propan-2-yloxyanilino)-N-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-(4-fluoro-2-propan-2-yloxyanilino)-N-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (CID 122194700) is 4-(4-fluoro-2-propan-2-yloxyanilino)-N-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-(4-fluoro-2-propan-2-yloxyanilino)-N-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-(4-fluoro-2-propan-2-yloxyanilino)-N-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is COCCNC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC(C)C)c2c1C.
What is the InChIKey of 4-(4-fluoro-2-propan-2-yloxyanilino)-N-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is GOGWEKLFSKGXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O3S/c1-11(2)28-15-9-13(21)5-6-14(15)25-18-16-12(3)17(19(26)22-7-8-27-4)29-20(16)24-10-23-18/h5-6,9-11H,7-8H2,1-4H3,(H,22,26)(H,23,24,25).
What are the key properties of 4-(4-fluoro-2-propan-2-yloxyanilino)-N-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
4-(4-fluoro-2-propan-2-yloxyanilino)-N-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 418.49 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-propan-2-yloxyanilino)-N-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 122194700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).