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

C20H26N6O3S — CID 133281416

IUPACethyl 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
SMILESCCOC(=O)c1sc2nc(C)nc(N3CCN(C(C)c4nc(C)no4)CC3)c2c1C
InChIInChI=1S/C20H26N6O3S/c1-6-28-20(27)16-11(2)15-17(21-13(4)23-19(15)30-16)26-9-7-25(8-10-26)12(3)18-22-14(5)24-29-18/h12H,6-10H2,1-5H3
InChIKeyJASHKBRDSZHNOK-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.06
Rot. Bonds5

About 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

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 (PubChem CID 133281416) has the molecular formula C20H26N6O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID133281416
Molecular FormulaC20H26N6O3S
Molecular Weight430.53 g/mol
Exact Mass430.18
IUPAC Nameethyl 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
SMILESCCOC(=O)c1sc2nc(C)nc(N3CCN(C(C)c4nc(C)no4)CC3)c2c1C
InChIInChI=1S/C20H26N6O3S/c1-6-28-20(27)16-11(2)15-17(21-13(4)23-19(15)30-16)26-9-7-25(8-10-26)12(3)18-22-14(5)24-29-18/h12H,6-10H2,1-5H3
InChIKeyJASHKBRDSZHNOK-UHFFFAOYSA-N
XLogP3.06
TPSA97.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

ethyl 2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 4097687
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-(5-oxo-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 17417423
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 4-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 97029211
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
ethyl 4-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 31257758
methyl 4-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133499670
ethyl 4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 47807330
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-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1sc2nc(C)nc(N3CCN(C(C)c4nc(C)no4)CC3)c2c1C.
What is the InChIKey of 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?
The InChIKey is JASHKBRDSZHNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3S/c1-6-28-20(27)16-11(2)15-17(21-13(4)23-19(15)30-16)26-9-7-25(8-10-26)12(3)18-22-14(5)24-29-18/h12H,6-10H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 430.53 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 133281416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).