ethyl 4-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

C23H25FN4O3S — CID 55828940

IUPACethyl 4-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(NC3CCN(C(=O)c4ccccc4F)CC3)c2c1C
InChIInChI=1S/C23H25FN4O3S/c1-4-31-23(30)19-13(2)18-20(25-14(3)26-21(18)32-19)27-15-9-11-28(12-10-15)22(29)16-7-5-6-8-17(16)24/h5-8,15H,4,9-12H2,1-3H3,(H,25,26,27)
InChIKeyUISCBJJMRHDUMB-UHFFFAOYSA-N
MW456.54 g/mol
LogP4.34
Rot. Bonds5

About ethyl 4-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 55828940) has the molecular formula C23H25FN4O3S and a molecular weight of 456.54 g/mol. Its IUPAC name is ethyl 4-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID55828940
Molecular FormulaC23H25FN4O3S
Molecular Weight456.54 g/mol
Exact Mass456.16
IUPAC Nameethyl 4-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(NC3CCN(C(=O)c4ccccc4F)CC3)c2c1C
InChIInChI=1S/C23H25FN4O3S/c1-4-31-23(30)19-13(2)18-20(25-14(3)26-21(18)32-19)27-15-9-11-28(12-10-15)22(29)16-7-5-6-8-17(16)24/h5-8,15H,4,9-12H2,1-3H3,(H,25,26,27)
InChIKeyUISCBJJMRHDUMB-UHFFFAOYSA-N
XLogP4.34
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 4-(cyclopentylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4963424
ethyl 4-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133376437
ethyl 4-[[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133358062
ethyl 4-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133357286
ethyl 2,5-dimethyl-4-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 133330203
ethyl 2,5-dimethyl-4-[[(1R)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 52502378
methyl 4-(cyclooctylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 8002219
methyl 4-(cycloheptylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 8004574
(2-fluorophenyl)-[4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 1466676
ethyl 4-(2-hydroxypropylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4963425
N-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 55699853
ethyl 2,5-dimethyl-4-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 95327408

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (CID 55828940) is ethyl 4-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C)nc(NC3CCN(C(=O)c4ccccc4F)CC3)c2c1C.
What is the InChIKey of ethyl 4-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is UISCBJJMRHDUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3S/c1-4-31-23(30)19-13(2)18-20(25-14(3)26-21(18)32-19)27-15-9-11-28(12-10-15)22(29)16-7-5-6-8-17(16)24/h5-8,15H,4,9-12H2,1-3H3,(H,25,26,27).
What are the key properties of ethyl 4-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 456.54 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 55828940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).