ethyl 2-[[2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate

C27H28N6O3S — CID 6615602

IUPACethyl 2-[[2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1sc2nc(C)nc(N3CCN(c4ccccn4)CC3)c2c1C
InChIInChI=1S/C27H28N6O3S/c1-4-36-27(35)19-9-5-6-10-20(19)31-25(34)23-17(2)22-24(29-18(3)30-26(22)37-23)33-15-13-32(14-16-33)21-11-7-8-12-28-21/h5-12H,4,13-16H2,1-3H3,(H,31,34)
InChIKeyQOPQIWHXSUDWPW-UHFFFAOYSA-N
MW516.63 g/mol
LogP4.46
Rot. Bonds6

About ethyl 2-[[2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate

ethyl 2-[[2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate (PubChem CID 6615602) has the molecular formula C27H28N6O3S and a molecular weight of 516.63 g/mol. Its IUPAC name is ethyl 2-[[2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate
PubChem CID6615602
Molecular FormulaC27H28N6O3S
Molecular Weight516.63 g/mol
Exact Mass516.19
IUPAC Nameethyl 2-[[2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1sc2nc(C)nc(N3CCN(c4ccccn4)CC3)c2c1C
InChIInChI=1S/C27H28N6O3S/c1-4-36-27(35)19-9-5-6-10-20(19)31-25(34)23-17(2)22-24(29-18(3)30-26(22)37-23)33-15-13-32(14-16-33)21-11-7-8-12-28-21/h5-12H,4,13-16H2,1-3H3,(H,31,34)
InChIKeyQOPQIWHXSUDWPW-UHFFFAOYSA-N
XLogP4.46
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate (CID 6615602) is ethyl 2-[[2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1sc2nc(C)nc(N3CCN(c4ccccn4)CC3)c2c1C.
What is the InChIKey of ethyl 2-[[2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate?
The InChIKey is QOPQIWHXSUDWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3S/c1-4-36-27(35)19-9-5-6-10-20(19)31-25(34)23-17(2)22-24(29-18(3)30-26(22)37-23)33-15-13-32(14-16-33)21-11-7-8-12-28-21/h5-12H,4,13-16H2,1-3H3,(H,31,34).
What are the key properties of ethyl 2-[[2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate?
ethyl 2-[[2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate has a molecular weight of 516.63 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate is sourced from PubChem (CID 6615602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).