ethyl 4-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate

C23H28N4O2S — CID 110496287

IUPACethyl 4-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ncnc3scc(-c4ccc(C(C)C)cc4)c23)CC1
InChIInChI=1S/C23H28N4O2S/c1-4-29-23(28)27-11-9-18(10-12-27)26-21-20-19(13-30-22(20)25-14-24-21)17-7-5-16(6-8-17)15(2)3/h5-8,13-15,18H,4,9-12H2,1-3H3,(H,24,25,26)
InChIKeyBGVSDMRALKHOEA-UHFFFAOYSA-N
MW424.57 g/mol
LogP5.51
Rot. Bonds5

About ethyl 4-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate

ethyl 4-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 110496287) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is ethyl 4-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID110496287
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Nameethyl 4-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ncnc3scc(-c4ccc(C(C)C)cc4)c23)CC1
InChIInChI=1S/C23H28N4O2S/c1-4-29-23(28)27-11-9-18(10-12-27)26-21-20-19(13-30-22(20)25-14-24-21)17-7-5-16(6-8-17)15(2)3/h5-8,13-15,18H,4,9-12H2,1-3H3,(H,24,25,26)
InChIKeyBGVSDMRALKHOEA-UHFFFAOYSA-N
XLogP5.51
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate 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

1-[4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 39967644
(2-fluorophenyl)-[4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methanone
CID 60504520
5-phenyl-N-(1-propylsulfonylpiperidin-4-yl)thieno[2,3-d]pyrimidin-4-amine
CID 60503194
2-[4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-N-phenylacetamide
CID 24592338
ethyl 4-(2,4-dimethylphenyl)-2-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate
CID 110502509
ethyl 5-phenyl-2-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate
CID 110502448
4-(2-ethylpiperidin-1-yl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine
CID 110497873
ethyl 3-[methyl-[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoate
CID 110497916
ethyl 4-[[2-(4-propan-2-ylphenyl)acetyl]amino]piperidine-1-carboxylate
CID 110766816
N-(1-benzylpiperidin-4-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 985393
2-[2-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol
CID 2076539
ethyl 4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]piperidine-1-carboxylate
CID 32964517

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 110496287) is ethyl 4-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2ncnc3scc(-c4ccc(C(C)C)cc4)c23)CC1.
What is the InChIKey of ethyl 4-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is BGVSDMRALKHOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-4-29-23(28)27-11-9-18(10-12-27)26-21-20-19(13-30-22(20)25-14-24-21)17-7-5-16(6-8-17)15(2)3/h5-8,13-15,18H,4,9-12H2,1-3H3,(H,24,25,26).
What are the key properties of ethyl 4-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 424.57 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 110496287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).