1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2,2,3,3,3-pentafluoropropan-1-one

C15H15F5N4OS — CID 21062625

IUPAC1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2,2,3,3,3-pentafluoropropan-1-one
SMILESCCc1cc2c(N3CCN(C(=O)C(F)(F)C(F)(F)F)CC3)ncnc2s1
InChIInChI=1S/C15H15F5N4OS/c1-2-9-7-10-11(21-8-22-12(10)26-9)23-3-5-24(6-4-23)13(25)14(16,17)15(18,19)20/h7-8H,2-6H2,1H3
InChIKeyRPUMQVZFMGKNLT-UHFFFAOYSA-N
MW394.37 g/mol
LogP3.10
Rot. Bonds3

About 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2,2,3,3,3-pentafluoropropan-1-one

1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2,2,3,3,3-pentafluoropropan-1-one (PubChem CID 21062625) has the molecular formula C15H15F5N4OS and a molecular weight of 394.37 g/mol. Its IUPAC name is 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2,2,3,3,3-pentafluoropropan-1-one.

Molecular Properties

Compound Name1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2,2,3,3,3-pentafluoropropan-1-one
PubChem CID21062625
Molecular FormulaC15H15F5N4OS
Molecular Weight394.37 g/mol
Exact Mass394.09
IUPAC Name1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2,2,3,3,3-pentafluoropropan-1-one
SMILESCCc1cc2c(N3CCN(C(=O)C(F)(F)C(F)(F)F)CC3)ncnc2s1
InChIInChI=1S/C15H15F5N4OS/c1-2-9-7-10-11(21-8-22-12(10)26-9)23-3-5-24(6-4-23)13(25)14(16,17)15(18,19)20/h7-8H,2-6H2,1H3
InChIKeyRPUMQVZFMGKNLT-UHFFFAOYSA-N
XLogP3.10
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 21062804
(4-aminophenyl)-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 21062733
4-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine
CID 133487158
1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenoxyethanone
CID 39073089
4-(azepan-1-yl)-6-ethylthieno[2,3-d]pyrimidine;hydrochloride
CID 2837431
2-(3-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 121338675
6-ethyl-4-(4-methylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidine
CID 21062788
[4-(4-chlorophenyl)phenyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 21062703
4-(4-chloropiperidin-1-yl)-6-ethylthieno[2,3-d]pyrimidine
CID 63388915
2-(3-ethylphenoxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 39073145
4-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 21062700
1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 21062631

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2,2,3,3,3-pentafluoropropan-1-one?
The IUPAC name of 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2,2,3,3,3-pentafluoropropan-1-one (CID 21062625) is 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2,2,3,3,3-pentafluoropropan-1-one.
What is the SMILES notation for 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2,2,3,3,3-pentafluoropropan-1-one?
The canonical SMILES for 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2,2,3,3,3-pentafluoropropan-1-one is CCc1cc2c(N3CCN(C(=O)C(F)(F)C(F)(F)F)CC3)ncnc2s1.
What is the InChIKey of 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2,2,3,3,3-pentafluoropropan-1-one?
The InChIKey is RPUMQVZFMGKNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F5N4OS/c1-2-9-7-10-11(21-8-22-12(10)26-9)23-3-5-24(6-4-23)13(25)14(16,17)15(18,19)20/h7-8H,2-6H2,1H3.
What are the key properties of 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2,2,3,3,3-pentafluoropropan-1-one?
1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2,2,3,3,3-pentafluoropropan-1-one has a molecular weight of 394.37 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2,2,3,3,3-pentafluoropropan-1-one is sourced from PubChem (CID 21062625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).