4-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]-3-ethylpiperazin-2-one

C20H27N5O2S — CID 46977265

IUPAC4-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1C(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1
InChIInChI=1S/C20H27N5O2S/c1-4-15-18(26)21-7-10-25(15)20(27)14-5-8-24(9-6-14)17-16-12(2)13(3)28-19(16)23-11-22-17/h11,14-15H,4-10H2,1-3H3,(H,21,26)
InChIKeyBCYSZGSBYKZWMJ-UHFFFAOYSA-N
MW401.54 g/mol
LogP2.26
Rot. Bonds3

About 4-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]-3-ethylpiperazin-2-one

4-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]-3-ethylpiperazin-2-one (PubChem CID 46977265) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is 4-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]-3-ethylpiperazin-2-one.

Molecular Properties

Compound Name4-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]-3-ethylpiperazin-2-one
PubChem CID46977265
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC Name4-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1C(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1
InChIInChI=1S/C20H27N5O2S/c1-4-15-18(26)21-7-10-25(15)20(27)14-5-8-24(9-6-14)17-16-12(2)13(3)28-19(16)23-11-22-17/h11,14-15H,4-10H2,1-3H3,(H,21,26)
InChIKeyBCYSZGSBYKZWMJ-UHFFFAOYSA-N
XLogP2.26
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]-3-ethylpiperazin-2-one?
The IUPAC name of 4-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]-3-ethylpiperazin-2-one (CID 46977265) is 4-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]-3-ethylpiperazin-2-one.
What is the SMILES notation for 4-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]-3-ethylpiperazin-2-one?
The canonical SMILES for 4-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]-3-ethylpiperazin-2-one is CCC1C(=O)NCCN1C(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1.
What is the InChIKey of 4-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]-3-ethylpiperazin-2-one?
The InChIKey is BCYSZGSBYKZWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-4-15-18(26)21-7-10-25(15)20(27)14-5-8-24(9-6-14)17-16-12(2)13(3)28-19(16)23-11-22-17/h11,14-15H,4-10H2,1-3H3,(H,21,26).
What are the key properties of 4-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]-3-ethylpiperazin-2-one?
4-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]-3-ethylpiperazin-2-one has a molecular weight of 401.54 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]-3-ethylpiperazin-2-one is sourced from PubChem (CID 46977265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).