4-(4-ethylpiperazin-1-yl)-5-methyl-N-(2,3,5,6-tetrafluorophenyl)thieno[2,3-d]pyrimidine-6-carboxamide

C20H19F4N5OS — CID 46344878

IUPAC4-(4-ethylpiperazin-1-yl)-5-methyl-N-(2,3,5,6-tetrafluorophenyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCN1CCN(c2ncnc3sc(C(=O)Nc4c(F)c(F)cc(F)c4F)c(C)c23)CC1
InChIInChI=1S/C20H19F4N5OS/c1-3-28-4-6-29(7-5-28)18-13-10(2)17(31-20(13)26-9-25-18)19(30)27-16-14(23)11(21)8-12(22)15(16)24/h8-9H,3-7H2,1-2H3,(H,27,30)
InChIKeyGIBZXTAXGGMCBH-UHFFFAOYSA-N
MW453.47 g/mol
LogP3.95
Rot. Bonds4

About 4-(4-ethylpiperazin-1-yl)-5-methyl-N-(2,3,5,6-tetrafluorophenyl)thieno[2,3-d]pyrimidine-6-carboxamide

4-(4-ethylpiperazin-1-yl)-5-methyl-N-(2,3,5,6-tetrafluorophenyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 46344878) has the molecular formula C20H19F4N5OS and a molecular weight of 453.47 g/mol. Its IUPAC name is 4-(4-ethylpiperazin-1-yl)-5-methyl-N-(2,3,5,6-tetrafluorophenyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-(4-ethylpiperazin-1-yl)-5-methyl-N-(2,3,5,6-tetrafluorophenyl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID46344878
Molecular FormulaC20H19F4N5OS
Molecular Weight453.47 g/mol
Exact Mass453.12
IUPAC Name4-(4-ethylpiperazin-1-yl)-5-methyl-N-(2,3,5,6-tetrafluorophenyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCN1CCN(c2ncnc3sc(C(=O)Nc4c(F)c(F)cc(F)c4F)c(C)c23)CC1
InChIInChI=1S/C20H19F4N5OS/c1-3-28-4-6-29(7-5-28)18-13-10(2)17(31-20(13)26-9-25-18)19(30)27-16-14(23)11(21)8-12(22)15(16)24/h8-9H,3-7H2,1-2H3,(H,27,30)
InChIKeyGIBZXTAXGGMCBH-UHFFFAOYSA-N
XLogP3.95
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-difluorophenyl)-5-methyl-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344891
N-(4-fluorophenyl)-5-methyl-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344796
N-(4-bromo-2-fluorophenyl)-5-methyl-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344868
4-(4-ethylpiperazin-1-yl)-5-methyl-N-[(4-methylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344784
(4-ethylpiperazin-1-yl)-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone
CID 46344644
N-[(2,5-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 46344786
N-(4-fluorophenyl)-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344605
N-(2-fluorophenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 20970112
4-(4-ethylpiperazin-1-yl)-N-[(2-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 20956833
N-(3-chloro-4-fluorophenyl)-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4151217
5-methyl-N-(2-morpholin-4-ylethyl)-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344814
N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 46344881

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylpiperazin-1-yl)-5-methyl-N-(2,3,5,6-tetrafluorophenyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-(4-ethylpiperazin-1-yl)-5-methyl-N-(2,3,5,6-tetrafluorophenyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 46344878) is 4-(4-ethylpiperazin-1-yl)-5-methyl-N-(2,3,5,6-tetrafluorophenyl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-(4-ethylpiperazin-1-yl)-5-methyl-N-(2,3,5,6-tetrafluorophenyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-(4-ethylpiperazin-1-yl)-5-methyl-N-(2,3,5,6-tetrafluorophenyl)thieno[2,3-d]pyrimidine-6-carboxamide is CCN1CCN(c2ncnc3sc(C(=O)Nc4c(F)c(F)cc(F)c4F)c(C)c23)CC1.
What is the InChIKey of 4-(4-ethylpiperazin-1-yl)-5-methyl-N-(2,3,5,6-tetrafluorophenyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is GIBZXTAXGGMCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N5OS/c1-3-28-4-6-29(7-5-28)18-13-10(2)17(31-20(13)26-9-25-18)19(30)27-16-14(23)11(21)8-12(22)15(16)24/h8-9H,3-7H2,1-2H3,(H,27,30).
What are the key properties of 4-(4-ethylpiperazin-1-yl)-5-methyl-N-(2,3,5,6-tetrafluorophenyl)thieno[2,3-d]pyrimidine-6-carboxamide?
4-(4-ethylpiperazin-1-yl)-5-methyl-N-(2,3,5,6-tetrafluorophenyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 453.47 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylpiperazin-1-yl)-5-methyl-N-(2,3,5,6-tetrafluorophenyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 46344878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).