5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide

C26H23F3N6O3S — CID 6617051

IUPAC5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)Nc2ccc(C(F)(F)F)cc2)sc2ncn(CC(=O)N3CCN(c4ccccn4)CC3)c(=O)c12
InChIInChI=1S/C26H23F3N6O3S/c1-16-21-24(39-22(16)23(37)32-18-7-5-17(6-8-18)26(27,28)29)31-15-35(25(21)38)14-20(36)34-12-10-33(11-13-34)19-4-2-3-9-30-19/h2-9,15H,10-14H2,1H3,(H,32,37)
InChIKeyWBZUWOHXSBRHMP-UHFFFAOYSA-N
MW556.57 g/mol
LogP3.78
Rot. Bonds5

About 5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide

5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 6617051) has the molecular formula C26H23F3N6O3S and a molecular weight of 556.57 g/mol. Its IUPAC name is 5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID6617051
Molecular FormulaC26H23F3N6O3S
Molecular Weight556.57 g/mol
Exact Mass556.15
IUPAC Name5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)Nc2ccc(C(F)(F)F)cc2)sc2ncn(CC(=O)N3CCN(c4ccccn4)CC3)c(=O)c12
InChIInChI=1S/C26H23F3N6O3S/c1-16-21-24(39-22(16)23(37)32-18-7-5-17(6-8-18)26(27,28)29)31-15-35(25(21)38)14-20(36)34-12-10-33(11-13-34)19-4-2-3-9-30-19/h2-9,15H,10-14H2,1H3,(H,32,37)
InChIKeyWBZUWOHXSBRHMP-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 5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 6617051) is 5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)Nc2ccc(C(F)(F)F)cc2)sc2ncn(CC(=O)N3CCN(c4ccccn4)CC3)c(=O)c12.
What is the InChIKey of 5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is WBZUWOHXSBRHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O3S/c1-16-21-24(39-22(16)23(37)32-18-7-5-17(6-8-18)26(27,28)29)31-15-35(25(21)38)14-20(36)34-12-10-33(11-13-34)19-4-2-3-9-30-19/h2-9,15H,10-14H2,1H3,(H,32,37).
What are the key properties of 5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide 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 5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 6617051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).