1-(4-ethylphenoxy)-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol

C28H32N4O2S — CID 52948792

IUPAC1-(4-ethylphenoxy)-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol
SMILESCCc1ccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1
InChIInChI=1S/C28H32N4O2S/c1-2-20-8-10-24(11-9-20)34-17-23(33)16-29-22-12-14-32(15-13-22)27-26-25(21-6-4-3-5-7-21)18-35-28(26)31-19-30-27/h3-11,18-19,22-23,29,33H,2,12-17H2,1H3
InChIKeyNDJLTYJJCSTDDO-UHFFFAOYSA-N
MW488.66 g/mol
LogP4.92
Rot. Bonds9

About 1-(4-ethylphenoxy)-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol

1-(4-ethylphenoxy)-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol (PubChem CID 52948792) has the molecular formula C28H32N4O2S and a molecular weight of 488.66 g/mol. Its IUPAC name is 1-(4-ethylphenoxy)-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1-(4-ethylphenoxy)-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol
PubChem CID52948792
Molecular FormulaC28H32N4O2S
Molecular Weight488.66 g/mol
Exact Mass488.22
IUPAC Name1-(4-ethylphenoxy)-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol
SMILESCCc1ccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1
InChIInChI=1S/C28H32N4O2S/c1-2-20-8-10-24(11-9-20)34-17-23(33)16-29-22-12-14-32(15-13-22)27-26-25(21-6-4-3-5-7-21)18-35-28(26)31-19-30-27/h3-11,18-19,22-23,29,33H,2,12-17H2,1H3
InChIKeyNDJLTYJJCSTDDO-UHFFFAOYSA-N
XLogP4.92
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.66
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenoxy)-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol?
The IUPAC name of 1-(4-ethylphenoxy)-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol (CID 52948792) is 1-(4-ethylphenoxy)-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol.
What is the SMILES notation for 1-(4-ethylphenoxy)-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol?
The canonical SMILES for 1-(4-ethylphenoxy)-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol is CCc1ccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1.
What is the InChIKey of 1-(4-ethylphenoxy)-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol?
The InChIKey is NDJLTYJJCSTDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2S/c1-2-20-8-10-24(11-9-20)34-17-23(33)16-29-22-12-14-32(15-13-22)27-26-25(21-6-4-3-5-7-21)18-35-28(26)31-19-30-27/h3-11,18-19,22-23,29,33H,2,12-17H2,1H3.
What are the key properties of 1-(4-ethylphenoxy)-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol?
1-(4-ethylphenoxy)-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol has a molecular weight of 488.66 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenoxy)-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol is sourced from PubChem (CID 52948792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).