N-(3-chloro-4-fluorophenyl)-4-(4-ethylpiperazin-4-ium-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

C20H22ClFN5OS+ — CID 4156050

IUPACN-(3-chloro-4-fluorophenyl)-4-(4-ethylpiperazin-4-ium-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCC[NH+]1CCN(c2ncnc3sc(C(=O)Nc4ccc(F)c(Cl)c4)c(C)c23)CC1
InChIInChI=1S/C20H21ClFN5OS/c1-3-26-6-8-27(9-7-26)18-16-12(2)17(29-20(16)24-11-23-18)19(28)25-13-4-5-15(22)14(21)10-13/h4-5,10-11H,3,6-9H2,1-2H3,(H,25,28)/p+1
InChIKeyLETBHBDDJBDFRC-UHFFFAOYSA-O
MW434.95 g/mol
LogP2.77
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-4-(4-ethylpiperazin-4-ium-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

N-(3-chloro-4-fluorophenyl)-4-(4-ethylpiperazin-4-ium-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 4156050) has the molecular formula C20H22ClFN5OS+ and a molecular weight of 434.95 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-(4-ethylpiperazin-4-ium-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-(4-ethylpiperazin-4-ium-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID4156050
Molecular FormulaC20H22ClFN5OS+
Molecular Weight434.95 g/mol
Exact Mass434.12
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-(4-ethylpiperazin-4-ium-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCC[NH+]1CCN(c2ncnc3sc(C(=O)Nc4ccc(F)c(Cl)c4)c(C)c23)CC1
InChIInChI=1S/C20H21ClFN5OS/c1-3-26-6-8-27(9-7-26)18-16-12(2)17(29-20(16)24-11-23-18)19(28)25-13-4-5-15(22)14(21)10-13/h4-5,10-11H,3,6-9H2,1-2H3,(H,25,28)/p+1
InChIKeyLETBHBDDJBDFRC-UHFFFAOYSA-O
XLogP2.77
TPSA62.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(3-chloro-4-fluorophenyl)-4-(4-ethylpiperazin-4-ium-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-chloro-4-fluorophenyl)-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4151217
N-(2-chloro-4-fluorophenyl)-5-methyl-4-(4-propylpiperazin-4-ium-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 3520890
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-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344605
N-(4-fluorophenyl)-5-methyl-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344796
N-(4-ethoxyphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 4150022
4-(4-ethylpiperazin-1-yl)-5-methyl-N-(2,3,5,6-tetrafluorophenyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344878
ethyl 4-[[4-(azepan-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate
CID 46363780
4-(azepan-1-yl)-N-[(4-chlorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 22585759
N-(4-bromo-2-fluorophenyl)-5-methyl-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344868
N-(2-fluorophenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 20970112
N-(4-chlorophenyl)-6-methyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide
CID 50847461

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-(4-ethylpiperazin-4-ium-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-(4-ethylpiperazin-4-ium-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (CID 4156050) is N-(3-chloro-4-fluorophenyl)-4-(4-ethylpiperazin-4-ium-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-(4-ethylpiperazin-4-ium-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-(4-ethylpiperazin-4-ium-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is CC[NH+]1CCN(c2ncnc3sc(C(=O)Nc4ccc(F)c(Cl)c4)c(C)c23)CC1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-(4-ethylpiperazin-4-ium-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is LETBHBDDJBDFRC-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21ClFN5OS/c1-3-26-6-8-27(9-7-26)18-16-12(2)17(29-20(16)24-11-23-18)19(28)25-13-4-5-15(22)14(21)10-13/h4-5,10-11H,3,6-9H2,1-2H3,(H,25,28)/p+1.
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-(4-ethylpiperazin-4-ium-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
N-(3-chloro-4-fluorophenyl)-4-(4-ethylpiperazin-4-ium-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 434.95 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-(4-ethylpiperazin-4-ium-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 4156050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).