ethyl 2-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate

C27H26FN5O3S — CID 4150030

IUPACethyl 2-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1sc2ncnc(N3CCN(c4ccccc4F)CC3)c2c1C
InChIInChI=1S/C27H26FN5O3S/c1-3-36-27(35)18-8-4-6-10-20(18)31-25(34)23-17(2)22-24(29-16-30-26(22)37-23)33-14-12-32(13-15-33)21-11-7-5-9-19(21)28/h4-11,16H,3,12-15H2,1-2H3,(H,31,34)
InChIKeyQNHGISDZKDSITP-UHFFFAOYSA-N
MW519.60 g/mol
LogP4.89
Rot. Bonds6

About ethyl 2-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate

ethyl 2-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate (PubChem CID 4150030) has the molecular formula C27H26FN5O3S and a molecular weight of 519.60 g/mol. Its IUPAC name is ethyl 2-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate
PubChem CID4150030
Molecular FormulaC27H26FN5O3S
Molecular Weight519.60 g/mol
Exact Mass519.17
IUPAC Nameethyl 2-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1sc2ncnc(N3CCN(c4ccccc4F)CC3)c2c1C
InChIInChI=1S/C27H26FN5O3S/c1-3-36-27(35)18-8-4-6-10-20(18)31-25(34)23-17(2)22-24(29-16-30-26(22)37-23)33-14-12-32(13-15-33)21-11-7-5-9-19(21)28/h4-11,16H,3,12-15H2,1-2H3,(H,31,34)
InChIKeyQNHGISDZKDSITP-UHFFFAOYSA-N
XLogP4.89
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate with MolForge

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Related Compounds

N-(2-fluorophenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 20970112
N-(4-ethoxyphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 4150022
ethyl 2-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate
CID 4150021
4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 20970117
N-butan-2-yl-4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 3386178
ethyl 2-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 24981791
ethyl 4-[[4-(azepan-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate
CID 46363780
ethyl 4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 47807330
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-(2,3,5,6-tetrafluorophenyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344878
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate (CID 4150030) is ethyl 2-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1sc2ncnc(N3CCN(c4ccccc4F)CC3)c2c1C.
What is the InChIKey of ethyl 2-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate?
The InChIKey is QNHGISDZKDSITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O3S/c1-3-36-27(35)18-8-4-6-10-20(18)31-25(34)23-17(2)22-24(29-16-30-26(22)37-23)33-14-12-32(13-15-33)21-11-7-5-9-19(21)28/h4-11,16H,3,12-15H2,1-2H3,(H,31,34).
What are the key properties of ethyl 2-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate?
ethyl 2-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate has a molecular weight of 519.60 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate is sourced from PubChem (CID 4150030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).