ethyl 2,5-dimethyl-4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate

C21H28N6O2S — CID 133422934

IUPACethyl 2,5-dimethyl-4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(N3CCC(c4nncn4C(C)C)CC3)c2c1C
InChIInChI=1S/C21H28N6O2S/c1-6-29-21(28)17-13(4)16-19(23-14(5)24-20(16)30-17)26-9-7-15(8-10-26)18-25-22-11-27(18)12(2)3/h11-12,15H,6-10H2,1-5H3
InChIKeyFFUTXBCPYQJTAL-UHFFFAOYSA-N
MW428.56 g/mol
LogP4.04
Rot. Bonds5

About ethyl 2,5-dimethyl-4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2,5-dimethyl-4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 133422934) has the molecular formula C21H28N6O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID133422934
Molecular FormulaC21H28N6O2S
Molecular Weight428.56 g/mol
Exact Mass428.20
IUPAC Nameethyl 2,5-dimethyl-4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(N3CCC(c4nncn4C(C)C)CC3)c2c1C
InChIInChI=1S/C21H28N6O2S/c1-6-29-21(28)17-13(4)16-19(23-14(5)24-20(16)30-17)26-9-7-15(8-10-26)18-25-22-11-27(18)12(2)3/h11-12,15H,6-10H2,1-5H3
InChIKeyFFUTXBCPYQJTAL-UHFFFAOYSA-N
XLogP4.04
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2,5-dimethyl-4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 4097687
1-(6-ethoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)azetidine-3-carboxylic acid
CID 122064581
ethyl 4-[(3R)-3-hydroxypiperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 35885013
ethyl 2,5-dimethyl-4-[4-(phenylcarbamoyl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 27818310
ethyl 4-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 97029211
ethyl 4-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 46571594
ethyl 4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133344469
ethyl 2,5-dimethyl-4-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 133281416
ethyl 2,5-dimethyl-4-(5-oxo-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 17417423
ethyl 2-(2-methoxy-2-oxoethyl)-5-methyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 6615484
ethyl 4-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 31257758
ethyl 4-(2,3-dimethylthiomorpholin-4-yl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133309131

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate (CID 133422934) is ethyl 2,5-dimethyl-4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C)nc(N3CCC(c4nncn4C(C)C)CC3)c2c1C.
What is the InChIKey of ethyl 2,5-dimethyl-4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is FFUTXBCPYQJTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2S/c1-6-29-21(28)17-13(4)16-19(23-14(5)24-20(16)30-17)26-9-7-15(8-10-26)18-25-22-11-27(18)12(2)3/h11-12,15H,6-10H2,1-5H3.
What are the key properties of ethyl 2,5-dimethyl-4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2,5-dimethyl-4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 428.56 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 133422934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).