4-(4-fluoro-2-methoxyanilino)-5-methyl-N-(2-pyridin-4-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide

C22H20FN5O2S — CID 138580838

IUPAC4-(4-fluoro-2-methoxyanilino)-5-methyl-N-(2-pyridin-4-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1cc(F)ccc1Nc1ncnc2sc(C(=O)NCCc3ccncc3)c(C)c12
InChIInChI=1S/C22H20FN5O2S/c1-13-18-20(28-16-4-3-15(23)11-17(16)30-2)26-12-27-22(18)31-19(13)21(29)25-10-7-14-5-8-24-9-6-14/h3-6,8-9,11-12H,7,10H2,1-2H3,(H,25,29)(H,26,27,28)
InChIKeyLJGZXKXXBONWQU-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.26
Rot. Bonds7

About 4-(4-fluoro-2-methoxyanilino)-5-methyl-N-(2-pyridin-4-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide

4-(4-fluoro-2-methoxyanilino)-5-methyl-N-(2-pyridin-4-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 138580838) has the molecular formula C22H20FN5O2S and a molecular weight of 437.50 g/mol. Its IUPAC name is 4-(4-fluoro-2-methoxyanilino)-5-methyl-N-(2-pyridin-4-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-(4-fluoro-2-methoxyanilino)-5-methyl-N-(2-pyridin-4-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID138580838
Molecular FormulaC22H20FN5O2S
Molecular Weight437.50 g/mol
Exact Mass437.13
IUPAC Name4-(4-fluoro-2-methoxyanilino)-5-methyl-N-(2-pyridin-4-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1cc(F)ccc1Nc1ncnc2sc(C(=O)NCCc3ccncc3)c(C)c12
InChIInChI=1S/C22H20FN5O2S/c1-13-18-20(28-16-4-3-15(23)11-17(16)30-2)26-12-27-22(18)31-19(13)21(29)25-10-7-14-5-8-24-9-6-14/h3-6,8-9,11-12H,7,10H2,1-2H3,(H,25,29)(H,26,27,28)
InChIKeyLJGZXKXXBONWQU-UHFFFAOYSA-N
XLogP4.26
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methoxyanilino)-5-methyl-N-(2-pyridin-4-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-(4-fluoro-2-methoxyanilino)-5-methyl-N-(2-pyridin-4-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 138580838) is 4-(4-fluoro-2-methoxyanilino)-5-methyl-N-(2-pyridin-4-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-(4-fluoro-2-methoxyanilino)-5-methyl-N-(2-pyridin-4-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-(4-fluoro-2-methoxyanilino)-5-methyl-N-(2-pyridin-4-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide is COc1cc(F)ccc1Nc1ncnc2sc(C(=O)NCCc3ccncc3)c(C)c12.
What is the InChIKey of 4-(4-fluoro-2-methoxyanilino)-5-methyl-N-(2-pyridin-4-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is LJGZXKXXBONWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2S/c1-13-18-20(28-16-4-3-15(23)11-17(16)30-2)26-12-27-22(18)31-19(13)21(29)25-10-7-14-5-8-24-9-6-14/h3-6,8-9,11-12H,7,10H2,1-2H3,(H,25,29)(H,26,27,28).
What are the key properties of 4-(4-fluoro-2-methoxyanilino)-5-methyl-N-(2-pyridin-4-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
4-(4-fluoro-2-methoxyanilino)-5-methyl-N-(2-pyridin-4-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 437.50 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-methoxyanilino)-5-methyl-N-(2-pyridin-4-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 138580838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).