ethyl 4-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C18H26N4O3S — CID 138031352

IUPACethyl 4-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(N3CCCC(O)(CN(C)C)C3)c2c1C
InChIInChI=1S/C18H26N4O3S/c1-5-25-17(23)14-12(2)13-15(19-11-20-16(13)26-14)22-8-6-7-18(24,10-22)9-21(3)4/h11,24H,5-10H2,1-4H3
InChIKeyQUTAPVQEWSCNQF-UHFFFAOYSA-N
MW378.50 g/mol
LogP2.07
Rot. Bonds5

About ethyl 4-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 138031352) has the molecular formula C18H26N4O3S and a molecular weight of 378.50 g/mol. Its IUPAC name is ethyl 4-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID138031352
Molecular FormulaC18H26N4O3S
Molecular Weight378.50 g/mol
Exact Mass378.17
IUPAC Nameethyl 4-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(N3CCCC(O)(CN(C)C)C3)c2c1C
InChIInChI=1S/C18H26N4O3S/c1-5-25-17(23)14-12(2)13-15(19-11-20-16(13)26-14)22-8-6-7-18(24,10-22)9-21(3)4/h11,24H,5-10H2,1-4H3
InChIKeyQUTAPVQEWSCNQF-UHFFFAOYSA-N
XLogP2.07
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl 4-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 95729017
1-(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylic acid
CID 122052375
ethyl 5-methyl-4-(3-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 4293981
ethyl 5-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 24651537
ethyl 4-(4-ethoxypiperidin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133271332
ethyl 4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 47807330
ethyl 5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 17422041
ethyl 4-[4-(adamantane-1-carbonyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 55485333
ethyl 5-methyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 24508103
ethyl 5-methyl-4-[4-[[(2R)-3-methylbutan-2-yl]carbamoyl]piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 97029215
ethyl 4-(4-benzoylpiperidin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 26035246
ethyl 5-methyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 133363896

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 138031352) is ethyl 4-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncnc(N3CCCC(O)(CN(C)C)C3)c2c1C.
What is the InChIKey of ethyl 4-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is QUTAPVQEWSCNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S/c1-5-25-17(23)14-12(2)13-15(19-11-20-16(13)26-14)22-8-6-7-18(24,10-22)9-21(3)4/h11,24H,5-10H2,1-4H3.
What are the key properties of ethyl 4-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 378.50 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 138031352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).