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

C21H24ClFN5OS+ — CID 3520890

IUPACN-(2-chloro-4-fluorophenyl)-5-methyl-4-(4-propylpiperazin-4-ium-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCC[NH+]1CCN(c2ncnc3sc(C(=O)Nc4ccc(F)cc4Cl)c(C)c23)CC1
InChIInChI=1S/C21H23ClFN5OS/c1-3-6-27-7-9-28(10-8-27)19-17-13(2)18(30-21(17)25-12-24-19)20(29)26-16-5-4-14(23)11-15(16)22/h4-5,11-12H,3,6-10H2,1-2H3,(H,26,29)/p+1
InChIKeyLPHZWASFNRVAOB-UHFFFAOYSA-O
MW448.98 g/mol
LogP3.16
Rot. Bonds5

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

N-(2-chloro-4-fluorophenyl)-5-methyl-4-(4-propylpiperazin-4-ium-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 3520890) has the molecular formula C21H24ClFN5OS+ and a molecular weight of 448.98 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-5-methyl-4-(4-propylpiperazin-4-ium-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-5-methyl-4-(4-propylpiperazin-4-ium-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID3520890
Molecular FormulaC21H24ClFN5OS+
Molecular Weight448.98 g/mol
Exact Mass448.14
IUPAC NameN-(2-chloro-4-fluorophenyl)-5-methyl-4-(4-propylpiperazin-4-ium-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCC[NH+]1CCN(c2ncnc3sc(C(=O)Nc4ccc(F)cc4Cl)c(C)c23)CC1
InChIInChI=1S/C21H23ClFN5OS/c1-3-6-27-7-9-28(10-8-27)19-17-13(2)18(30-21(17)25-12-24-19)20(29)26-16-5-4-14(23)11-15(16)22/h4-5,11-12H,3,6-10H2,1-2H3,(H,26,29)/p+1
InChIKeyLPHZWASFNRVAOB-UHFFFAOYSA-O
XLogP3.16
TPSA62.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.98
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-fluorophenyl)-4-(4-ethylpiperazin-4-ium-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 4156050
N-(4-bromo-2-fluorophenyl)-5-methyl-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344868
N-(4-fluorophenyl)-5-methyl-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344796
N-(4-fluorophenyl)-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344605
N-(3,4-difluorophenyl)-5-methyl-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344891
N-(2-fluorophenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 20970112
N-(3-chloro-4-fluorophenyl)-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4151217
4-(4-ethylpiperazin-1-yl)-5-methyl-N-(2,3,5,6-tetrafluorophenyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344878
ethyl 2-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate
CID 4150030
N-(5-chloro-2,4-dimethoxyphenyl)-5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4651709
4-(azepan-1-yl)-N-[(4-chlorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 22585759
N-(4-ethoxyphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 4150022

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-5-methyl-4-(4-propylpiperazin-4-ium-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-5-methyl-4-(4-propylpiperazin-4-ium-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 3520890) is N-(2-chloro-4-fluorophenyl)-5-methyl-4-(4-propylpiperazin-4-ium-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-5-methyl-4-(4-propylpiperazin-4-ium-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-5-methyl-4-(4-propylpiperazin-4-ium-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide is CCC[NH+]1CCN(c2ncnc3sc(C(=O)Nc4ccc(F)cc4Cl)c(C)c23)CC1.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-5-methyl-4-(4-propylpiperazin-4-ium-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is LPHZWASFNRVAOB-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23ClFN5OS/c1-3-6-27-7-9-28(10-8-27)19-17-13(2)18(30-21(17)25-12-24-19)20(29)26-16-5-4-14(23)11-15(16)22/h4-5,11-12H,3,6-10H2,1-2H3,(H,26,29)/p+1.
What are the key properties of N-(2-chloro-4-fluorophenyl)-5-methyl-4-(4-propylpiperazin-4-ium-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
N-(2-chloro-4-fluorophenyl)-5-methyl-4-(4-propylpiperazin-4-ium-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 448.98 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-5-methyl-4-(4-propylpiperazin-4-ium-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 3520890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).