4-(2-ethoxy-4-fluoroanilino)-N-(piperidin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

C21H24FN5O2S — CID 166712249

IUPAC4-(2-ethoxy-4-fluoroanilino)-N-(piperidin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCOc1cc(F)ccc1Nc1ncnc2sc(C(=O)NCC3CCNCC3)cc12
InChIInChI=1S/C21H24FN5O2S/c1-2-29-17-9-14(22)3-4-16(17)27-19-15-10-18(30-21(15)26-12-25-19)20(28)24-11-13-5-7-23-8-6-13/h3-4,9-10,12-13,23H,2,5-8,11H2,1H3,(H,24,28)(H,25,26,27)
InChIKeyKLKPJRHFNCFSEH-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.70
Rot. Bonds7

About 4-(2-ethoxy-4-fluoroanilino)-N-(piperidin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

4-(2-ethoxy-4-fluoroanilino)-N-(piperidin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 166712249) has the molecular formula C21H24FN5O2S and a molecular weight of 429.52 g/mol. Its IUPAC name is 4-(2-ethoxy-4-fluoroanilino)-N-(piperidin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-(2-ethoxy-4-fluoroanilino)-N-(piperidin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID166712249
Molecular FormulaC21H24FN5O2S
Molecular Weight429.52 g/mol
Exact Mass429.16
IUPAC Name4-(2-ethoxy-4-fluoroanilino)-N-(piperidin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCOc1cc(F)ccc1Nc1ncnc2sc(C(=O)NCC3CCNCC3)cc12
InChIInChI=1S/C21H24FN5O2S/c1-2-29-17-9-14(22)3-4-16(17)27-19-15-10-18(30-21(15)26-12-25-19)20(28)24-11-13-5-7-23-8-6-13/h3-4,9-10,12-13,23H,2,5-8,11H2,1H3,(H,24,28)(H,25,26,27)
InChIKeyKLKPJRHFNCFSEH-UHFFFAOYSA-N
XLogP3.70
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

7-[4-fluoro-2-(trifluoromethoxy)anilino]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
CID 135390332
7-[4-fluoro-2-[(1R,3S)-3-methoxycyclohexyl]oxyanilino]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
CID 135390485
7-(4-fluoro-2-propan-2-yloxyanilino)-N-(oxan-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
CID 137350649
7-[4-methyl-2-(2-methylpropyl)anilino]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
CID 166944230
ethyl 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 123436766
ethyl 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58421501
N-ethyl-4-(4-methylanilino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 58560936
methyl 4-[4-fluoro-2-[(3R)-pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58413134
4-[4-fluoro-2-[(3S)-pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;hydrochloride
CID 67395280
ethane;N-(4-fluoro-2-piperidin-4-yloxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine;formamide
CID 143948173
ethyl 4-[4-fluoro-2-[(1R,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58421621
N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-(oxan-4-yloxy)anilino]thieno[2,3-d]pyrimidine-6-carboxamide;N-[3-(dimethylamino)propyl]-4-[[6-(furan-3-yl)-2-(oxan-4-yloxy)-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;N-[3-(dimethylamino)propyl]-5-methyl-4-[[6-methyl-2-(oxan-4-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide;formic acid;methyl 4-(4-carbamoyl-2-ethoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;methyl 4-[[6-(furan-3-yl)-2-(oxan-4-yloxy)-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;methyl 5-methyl-4-[[6-methyl-2-(oxan-4-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 161499476

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxy-4-fluoroanilino)-N-(piperidin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-(2-ethoxy-4-fluoroanilino)-N-(piperidin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 166712249) is 4-(2-ethoxy-4-fluoroanilino)-N-(piperidin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-(2-ethoxy-4-fluoroanilino)-N-(piperidin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-(2-ethoxy-4-fluoroanilino)-N-(piperidin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide is CCOc1cc(F)ccc1Nc1ncnc2sc(C(=O)NCC3CCNCC3)cc12.
What is the InChIKey of 4-(2-ethoxy-4-fluoroanilino)-N-(piperidin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is KLKPJRHFNCFSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2S/c1-2-29-17-9-14(22)3-4-16(17)27-19-15-10-18(30-21(15)26-12-25-19)20(28)24-11-13-5-7-23-8-6-13/h3-4,9-10,12-13,23H,2,5-8,11H2,1H3,(H,24,28)(H,25,26,27).
What are the key properties of 4-(2-ethoxy-4-fluoroanilino)-N-(piperidin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
4-(2-ethoxy-4-fluoroanilino)-N-(piperidin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxy-4-fluoroanilino)-N-(piperidin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 166712249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).