methyl 1-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylate

C20H26N4O3S — CID 112809207

IUPACmethyl 1-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1
InChIInChI=1S/C20H26N4O3S/c1-12-13(2)28-18-16(12)17(21-11-22-18)23-9-6-14(7-10-23)19(25)24-8-4-5-15(24)20(26)27-3/h11,14-15H,4-10H2,1-3H3
InChIKeyBFEBSBUOVIATLH-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.69
Rot. Bonds3

About methyl 1-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylate

methyl 1-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 112809207) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is methyl 1-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylate
PubChem CID112809207
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Namemethyl 1-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1
InChIInChI=1S/C20H26N4O3S/c1-12-13(2)28-18-16(12)17(21-11-22-18)23-9-6-14(7-10-23)19(25)24-8-4-5-15(24)20(26)27-3/h11,14-15H,4-10H2,1-3H3
InChIKeyBFEBSBUOVIATLH-UHFFFAOYSA-N
XLogP2.69
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 1-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone
CID 55395860
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanone
CID 55396763
(2-oxo-2-pyrrolidin-1-ylethyl) 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 8606723
N-(4-acetamidophenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 30266901
2-chloroprop-2-enyl 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 24523683
[2-(dimethylamino)-2-oxoethyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 8606773
1,4-diazepan-1-yl-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanone;hydrochloride
CID 119417339
N-(1-amino-2-cyclopropylpropan-2-yl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;hydrochloride
CID 119574861
N-benzyl-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 9268829
[(3S)-2-oxooxolan-3-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 7561294
4-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]-3-ethylpiperazin-2-one
CID 46977265
4-(4-bromopiperidin-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine
CID 80673981

Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylate (CID 112809207) is methyl 1-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1.
What is the InChIKey of methyl 1-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is BFEBSBUOVIATLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-12-13(2)28-18-16(12)17(21-11-22-18)23-9-6-14(7-10-23)19(25)24-8-4-5-15(24)20(26)27-3/h11,14-15H,4-10H2,1-3H3.
What are the key properties of methyl 1-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylate?
methyl 1-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 402.52 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 112809207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).