4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C27H26F3N5OS — CID 42799949

IUPAC4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCc1sc2nc(Cc3ccccc3)nc(N3CCN(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)c2c1C
InChIInChI=1S/C27H26F3N5OS/c1-17-18(2)37-25-23(17)24(32-22(33-25)15-19-7-4-3-5-8-19)34-11-13-35(14-12-34)26(36)31-21-10-6-9-20(16-21)27(28,29)30/h3-10,16H,11-15H2,1-2H3,(H,31,36)
InChIKeyZTRVQDBFDFNGBD-UHFFFAOYSA-N
MW525.60 g/mol
LogP6.27
Rot. Bonds4

About 4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 42799949) has the molecular formula C27H26F3N5OS and a molecular weight of 525.60 g/mol. Its IUPAC name is 4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID42799949
Molecular FormulaC27H26F3N5OS
Molecular Weight525.60 g/mol
Exact Mass525.18
IUPAC Name4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCc1sc2nc(Cc3ccccc3)nc(N3CCN(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)c2c1C
InChIInChI=1S/C27H26F3N5OS/c1-17-18(2)37-25-23(17)24(32-22(33-25)15-19-7-4-3-5-8-19)34-11-13-35(14-12-34)26(36)31-21-10-6-9-20(16-21)27(28,29)30/h3-10,16H,11-15H2,1-2H3,(H,31,36)
InChIKeyZTRVQDBFDFNGBD-UHFFFAOYSA-N
XLogP6.27
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.60
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(3-chlorophenyl)piperazine-1-carbothioamide
CID 3212873
4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 42799982
4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-cyclohexylpiperazine-1-carboxamide
CID 42799948
4-[6-benzyl-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 46074532
2-benzyl-5,6-dimethyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine
CID 4083738
4-(2-benzyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 42799916
2-benzyl-4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 91964710
N-(4-ethoxyphenyl)-4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 42799978
4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 46076903
N-(3-chlorophenyl)-4-[2,6-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazine-1-carboxamide
CID 42802113
ethyl 4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate
CID 3784054
N-tert-butyl-4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 42799970

Frequently Asked Questions

What is the IUPAC name of 4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 42799949) is 4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is Cc1sc2nc(Cc3ccccc3)nc(N3CCN(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)c2c1C.
What is the InChIKey of 4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is ZTRVQDBFDFNGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5OS/c1-17-18(2)37-25-23(17)24(32-22(33-25)15-19-7-4-3-5-8-19)34-11-13-35(14-12-34)26(36)31-21-10-6-9-20(16-21)27(28,29)30/h3-10,16H,11-15H2,1-2H3,(H,31,36).
What are the key properties of 4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 525.60 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 42799949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).