2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;butane-1-sulfinate

C24H29F3N5O3S2- — CID 158303736

IUPAC2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;butane-1-sulfinate
SMILESCCCCS(=O)[O-].Nc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1
InChIInChI=1S/C20H20F3N5OS.C4H10O2S/c21-20(22,23)11-15-10-16-18(25-12-26-19(16)30-15)28-7-5-27(6-8-28)17(29)9-13-1-3-14(24)4-2-13;1-2-3-4-7(5)6/h1-4,10,12H,5-9,11,24H2;2-4H2,1H3,(H,5,6)/p-1
InChIKeyBCUBXLINTMAZKT-UHFFFAOYSA-M
MW556.66 g/mol
LogP3.94
Rot. Bonds7

About 2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;butane-1-sulfinate

2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;butane-1-sulfinate (PubChem CID 158303736) has the molecular formula C24H29F3N5O3S2- and a molecular weight of 556.66 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;butane-1-sulfinate.

Molecular Properties

Compound Name2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;butane-1-sulfinate
PubChem CID158303736
Molecular FormulaC24H29F3N5O3S2-
Molecular Weight556.66 g/mol
Exact Mass556.17
IUPAC Name2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;butane-1-sulfinate
SMILESCCCCS(=O)[O-].Nc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1
InChIInChI=1S/C20H20F3N5OS.C4H10O2S/c21-20(22,23)11-15-10-16-18(25-12-26-19(16)30-15)28-7-5-27(6-8-28)17(29)9-13-1-3-14(24)4-2-13;1-2-3-4-7(5)6/h1-4,10,12H,5-9,11,24H2;2-4H2,1H3,(H,5,6)/p-1
InChIKeyBCUBXLINTMAZKT-UHFFFAOYSA-M
XLogP3.94
TPSA115.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.66
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;butane-1-sulfinate?
The IUPAC name of 2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;butane-1-sulfinate (CID 158303736) is 2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;butane-1-sulfinate.
What is the SMILES notation for 2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;butane-1-sulfinate?
The canonical SMILES for 2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;butane-1-sulfinate is CCCCS(=O)[O-].Nc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.
What is the InChIKey of 2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;butane-1-sulfinate?
The InChIKey is BCUBXLINTMAZKT-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H20F3N5OS.C4H10O2S/c21-20(22,23)11-15-10-16-18(25-12-26-19(16)30-15)28-7-5-27(6-8-28)17(29)9-13-1-3-14(24)4-2-13;1-2-3-4-7(5)6/h1-4,10,12H,5-9,11,24H2;2-4H2,1H3,(H,5,6)/p-1.
What are the key properties of 2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;butane-1-sulfinate?
2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;butane-1-sulfinate has a molecular weight of 556.66 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;butane-1-sulfinate is sourced from PubChem (CID 158303736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).