4-[4-fluoro-2-(oxan-4-yloxy)anilino]-N,N,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide

C21H23FN4O3S — CID 46182081

IUPAC4-[4-fluoro-2-(oxan-4-yloxy)anilino]-N,N,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)N(C)C)sc2ncnc(Nc3ccc(F)cc3OC3CCOCC3)c12
InChIInChI=1S/C21H23FN4O3S/c1-12-17-19(23-11-24-20(17)30-18(12)21(27)26(2)3)25-15-5-4-13(22)10-16(15)29-14-6-8-28-9-7-14/h4-5,10-11,14H,6-9H2,1-3H3,(H,23,24,25)
InChIKeySZCZXXVGJSZERE-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.14
Rot. Bonds5

About 4-[4-fluoro-2-(oxan-4-yloxy)anilino]-N,N,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide

4-[4-fluoro-2-(oxan-4-yloxy)anilino]-N,N,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 46182081) has the molecular formula C21H23FN4O3S and a molecular weight of 430.51 g/mol. Its IUPAC name is 4-[4-fluoro-2-(oxan-4-yloxy)anilino]-N,N,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[4-fluoro-2-(oxan-4-yloxy)anilino]-N,N,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID46182081
Molecular FormulaC21H23FN4O3S
Molecular Weight430.51 g/mol
Exact Mass430.15
IUPAC Name4-[4-fluoro-2-(oxan-4-yloxy)anilino]-N,N,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)N(C)C)sc2ncnc(Nc3ccc(F)cc3OC3CCOCC3)c12
InChIInChI=1S/C21H23FN4O3S/c1-12-17-19(23-11-24-20(17)30-18(12)21(27)26(2)3)25-15-5-4-13(22)10-16(15)29-14-6-8-28-9-7-14/h4-5,10-11,14H,6-9H2,1-3H3,(H,23,24,25)
InChIKeySZCZXXVGJSZERE-UHFFFAOYSA-N
XLogP4.14
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-(oxan-4-yloxy)anilino]-N,N,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[4-fluoro-2-(oxan-4-yloxy)anilino]-N,N,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide (CID 46182081) is 4-[4-fluoro-2-(oxan-4-yloxy)anilino]-N,N,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[4-fluoro-2-(oxan-4-yloxy)anilino]-N,N,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[4-fluoro-2-(oxan-4-yloxy)anilino]-N,N,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)N(C)C)sc2ncnc(Nc3ccc(F)cc3OC3CCOCC3)c12.
What is the InChIKey of 4-[4-fluoro-2-(oxan-4-yloxy)anilino]-N,N,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is SZCZXXVGJSZERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3S/c1-12-17-19(23-11-24-20(17)30-18(12)21(27)26(2)3)25-15-5-4-13(22)10-16(15)29-14-6-8-28-9-7-14/h4-5,10-11,14H,6-9H2,1-3H3,(H,23,24,25).
What are the key properties of 4-[4-fluoro-2-(oxan-4-yloxy)anilino]-N,N,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide?
4-[4-fluoro-2-(oxan-4-yloxy)anilino]-N,N,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 430.51 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-(oxan-4-yloxy)anilino]-N,N,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 46182081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).