[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone

C26H32N4O2S — CID 55395860

IUPAC[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCCOc1ccc(C2CCCN2C(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc1
InChIInChI=1S/C26H32N4O2S/c1-4-32-21-9-7-19(8-10-21)22-6-5-13-30(22)26(31)20-11-14-29(15-12-20)24-23-17(2)18(3)33-25(23)28-16-27-24/h7-10,16,20,22H,4-6,11-15H2,1-3H3
InChIKeyVKFYWPNCIOLMFM-UHFFFAOYSA-N
MW464.64 g/mol
LogP5.29
Rot. Bonds5

About [1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone

[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone (PubChem CID 55395860) has the molecular formula C26H32N4O2S and a molecular weight of 464.64 g/mol. Its IUPAC name is [1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone
PubChem CID55395860
Molecular FormulaC26H32N4O2S
Molecular Weight464.64 g/mol
Exact Mass464.22
IUPAC Name[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCCOc1ccc(C2CCCN2C(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc1
InChIInChI=1S/C26H32N4O2S/c1-4-32-21-9-7-19(8-10-21)22-6-5-13-30(22)26(31)20-11-14-29(15-12-20)24-23-17(2)18(3)33-25(23)28-16-27-24/h7-10,16,20,22H,4-6,11-15H2,1-3H3
InChIKeyVKFYWPNCIOLMFM-UHFFFAOYSA-N
XLogP5.29
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.64
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanone
CID 55396763
methyl 1-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylate
CID 112809207
2-(4-methylphenoxy)ethyl 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 7561335
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N'-[2-(4-methoxyphenoxy)acetyl]piperidine-4-carbohydrazide
CID 25162448
N'-[2-(4-bromophenoxy)acetyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbohydrazide
CID 24979393
4-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]-3-ethylpiperazin-2-one
CID 46977265
[2-(dimethylamino)-2-oxoethyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 8606773
(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
N-benzyl-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 9268829
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methyl-N-phenylpiperidine-4-carboxamide
CID 41466549
ethyl 2-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 24981791

Frequently Asked Questions

What is the IUPAC name of [1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone (CID 55395860) is [1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone is CCOc1ccc(C2CCCN2C(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc1.
What is the InChIKey of [1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone?
The InChIKey is VKFYWPNCIOLMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2S/c1-4-32-21-9-7-19(8-10-21)22-6-5-13-30(22)26(31)20-11-14-29(15-12-20)24-23-17(2)18(3)33-25(23)28-16-27-24/h7-10,16,20,22H,4-6,11-15H2,1-3H3.
What are the key properties of [1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone?
[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone has a molecular weight of 464.64 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 55395860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).