2-[5-methyl-4-oxo-6-(4-pyridin-2-ylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

C26H23F3N6O3S — CID 5082304

IUPAC2-[5-methyl-4-oxo-6-(4-pyridin-2-ylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1c(C(=O)N2CCN(c3ccccn3)CC2)sc2ncn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c12
InChIInChI=1S/C26H23F3N6O3S/c1-16-21-23(39-22(16)25(38)34-11-9-33(10-12-34)19-7-2-3-8-30-19)31-15-35(24(21)37)14-20(36)32-18-6-4-5-17(13-18)26(27,28)29/h2-8,13,15H,9-12,14H2,1H3,(H,32,36)
InChIKeyFCBKKMVRTDWCRF-UHFFFAOYSA-N
MW556.57 g/mol
LogP3.78
Rot. Bonds5

About 2-[5-methyl-4-oxo-6-(4-pyridin-2-ylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[5-methyl-4-oxo-6-(4-pyridin-2-ylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 5082304) has the molecular formula C26H23F3N6O3S and a molecular weight of 556.57 g/mol. Its IUPAC name is 2-[5-methyl-4-oxo-6-(4-pyridin-2-ylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[5-methyl-4-oxo-6-(4-pyridin-2-ylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID5082304
Molecular FormulaC26H23F3N6O3S
Molecular Weight556.57 g/mol
Exact Mass556.15
IUPAC Name2-[5-methyl-4-oxo-6-(4-pyridin-2-ylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1c(C(=O)N2CCN(c3ccccn3)CC2)sc2ncn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c12
InChIInChI=1S/C26H23F3N6O3S/c1-16-21-23(39-22(16)25(38)34-11-9-33(10-12-34)19-7-2-3-8-30-19)31-15-35(24(21)37)14-20(36)32-18-6-4-5-17(13-18)26(27,28)29/h2-8,13,15H,9-12,14H2,1H3,(H,32,36)
InChIKeyFCBKKMVRTDWCRF-UHFFFAOYSA-N
XLogP3.78
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.57
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-oxo-6-(4-pyridin-2-ylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[5-methyl-4-oxo-6-(4-pyridin-2-ylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 5082304) is 2-[5-methyl-4-oxo-6-(4-pyridin-2-ylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[5-methyl-4-oxo-6-(4-pyridin-2-ylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[5-methyl-4-oxo-6-(4-pyridin-2-ylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is Cc1c(C(=O)N2CCN(c3ccccn3)CC2)sc2ncn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c12.
What is the InChIKey of 2-[5-methyl-4-oxo-6-(4-pyridin-2-ylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is FCBKKMVRTDWCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O3S/c1-16-21-23(39-22(16)25(38)34-11-9-33(10-12-34)19-7-2-3-8-30-19)31-15-35(24(21)37)14-20(36)32-18-6-4-5-17(13-18)26(27,28)29/h2-8,13,15H,9-12,14H2,1H3,(H,32,36).
What are the key properties of 2-[5-methyl-4-oxo-6-(4-pyridin-2-ylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[5-methyl-4-oxo-6-(4-pyridin-2-ylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 556.57 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-oxo-6-(4-pyridin-2-ylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 5082304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).