ethyl 5-methyl-4-[4-[[(2R)-3-methylbutan-2-yl]carbamoyl]piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate

C21H30N4O3S — CID 97029215

IUPACethyl 5-methyl-4-[4-[[(2R)-3-methylbutan-2-yl]carbamoyl]piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(N3CCC(C(=O)N[C@H](C)C(C)C)CC3)c2c1C
InChIInChI=1S/C21H30N4O3S/c1-6-28-21(27)17-13(4)16-18(22-11-23-20(16)29-17)25-9-7-15(8-10-25)19(26)24-14(5)12(2)3/h11-12,14-15H,6-10H2,1-5H3,(H,24,26)/t14-/m1/s1
InChIKeyMHHPEYYXTZKZLV-CQSZACIVSA-N
MW418.56 g/mol
LogP3.55
Rot. Bonds6

About ethyl 5-methyl-4-[4-[[(2R)-3-methylbutan-2-yl]carbamoyl]piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 5-methyl-4-[4-[[(2R)-3-methylbutan-2-yl]carbamoyl]piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 97029215) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is ethyl 5-methyl-4-[4-[[(2R)-3-methylbutan-2-yl]carbamoyl]piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-[4-[[(2R)-3-methylbutan-2-yl]carbamoyl]piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID97029215
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Nameethyl 5-methyl-4-[4-[[(2R)-3-methylbutan-2-yl]carbamoyl]piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(N3CCC(C(=O)N[C@H](C)C(C)C)CC3)c2c1C
InChIInChI=1S/C21H30N4O3S/c1-6-28-21(27)17-13(4)16-18(22-11-23-20(16)29-17)25-9-7-15(8-10-25)19(26)24-14(5)12(2)3/h11-12,14-15H,6-10H2,1-5H3,(H,24,26)/t14-/m1/s1
InChIKeyMHHPEYYXTZKZLV-CQSZACIVSA-N
XLogP3.55
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-methyl-4-[4-[[(2R)-3-methylbutan-2-yl]carbamoyl]piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 4-(4-ethoxypiperidin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133271332
ethyl 4-(4-benzoylpiperidin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 26035246
ethyl 5-methyl-4-(3-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 4293981
N-(1-amino-4-methylpentan-2-yl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 119587791
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
4-(azepan-1-yl)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 22585772
ethyl 4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 24590018
ethyl 2-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 24981791
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 40898290
ethyl 4-[4-(adamantane-1-carbonyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 55485333
ethyl 1-[5-methyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylate
CID 5144922

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-[4-[[(2R)-3-methylbutan-2-yl]carbamoyl]piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-4-[4-[[(2R)-3-methylbutan-2-yl]carbamoyl]piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate (CID 97029215) is ethyl 5-methyl-4-[4-[[(2R)-3-methylbutan-2-yl]carbamoyl]piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-[4-[[(2R)-3-methylbutan-2-yl]carbamoyl]piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-[4-[[(2R)-3-methylbutan-2-yl]carbamoyl]piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncnc(N3CCC(C(=O)N[C@H](C)C(C)C)CC3)c2c1C.
What is the InChIKey of ethyl 5-methyl-4-[4-[[(2R)-3-methylbutan-2-yl]carbamoyl]piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is MHHPEYYXTZKZLV-CQSZACIVSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-6-28-21(27)17-13(4)16-18(22-11-23-20(16)29-17)25-9-7-15(8-10-25)19(26)24-14(5)12(2)3/h11-12,14-15H,6-10H2,1-5H3,(H,24,26)/t14-/m1/s1.
What are the key properties of ethyl 5-methyl-4-[4-[[(2R)-3-methylbutan-2-yl]carbamoyl]piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-methyl-4-[4-[[(2R)-3-methylbutan-2-yl]carbamoyl]piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 418.56 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-[4-[[(2R)-3-methylbutan-2-yl]carbamoyl]piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 97029215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).