ethyl 1-[2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylate

C23H32N4O3S — CID 4284428

IUPACethyl 1-[2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2sc3nc(C)nc(N4CCC(C)CC4)c3c2C)CC1
InChIInChI=1S/C23H32N4O3S/c1-5-30-23(29)17-8-12-27(13-9-17)22(28)19-15(3)18-20(24-16(4)25-21(18)31-19)26-10-6-14(2)7-11-26/h14,17H,5-13H2,1-4H3
InChIKeyOYMJWZIPPQECFU-UHFFFAOYSA-N
MW444.60 g/mol
LogP3.96
Rot. Bonds4

About ethyl 1-[2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylate

ethyl 1-[2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylate (PubChem CID 4284428) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is ethyl 1-[2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylate
PubChem CID4284428
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC Nameethyl 1-[2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2sc3nc(C)nc(N4CCC(C)CC4)c3c2C)CC1
InChIInChI=1S/C23H32N4O3S/c1-5-30-23(29)17-8-12-27(13-9-17)22(28)19-15(3)18-20(24-16(4)25-21(18)31-19)26-10-6-14(2)7-11-26/h14,17H,5-13H2,1-4H3
InChIKeyOYMJWZIPPQECFU-UHFFFAOYSA-N
XLogP3.96
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylate (CID 4284428) is ethyl 1-[2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2sc3nc(C)nc(N4CCC(C)CC4)c3c2C)CC1.
What is the InChIKey of ethyl 1-[2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylate?
The InChIKey is OYMJWZIPPQECFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-5-30-23(29)17-8-12-27(13-9-17)22(28)19-15(3)18-20(24-16(4)25-21(18)31-19)26-10-6-14(2)7-11-26/h14,17H,5-13H2,1-4H3.
What are the key properties of ethyl 1-[2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylate?
ethyl 1-[2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylate has a molecular weight of 444.60 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 4284428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).