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

C26H28N4O2S — CID 24885648

IUPAC1-phenoxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol
SMILESOC(CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1)COc1ccccc1
InChIInChI=1S/C26H28N4O2S/c31-21(16-32-22-9-5-2-6-10-22)15-27-20-11-13-30(14-12-20)25-24-23(19-7-3-1-4-8-19)17-33-26(24)29-18-28-25/h1-10,17-18,20-21,27,31H,11-16H2
InChIKeyWCPUZUMGETWWNL-UHFFFAOYSA-N
MW460.60 g/mol
LogP4.36
Rot. Bonds8

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

1-phenoxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol (PubChem CID 24885648) has the molecular formula C26H28N4O2S and a molecular weight of 460.60 g/mol. Its IUPAC name is 1-phenoxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1-phenoxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol
PubChem CID24885648
Molecular FormulaC26H28N4O2S
Molecular Weight460.60 g/mol
Exact Mass460.19
IUPAC Name1-phenoxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol
SMILESOC(CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1)COc1ccccc1
InChIInChI=1S/C26H28N4O2S/c31-21(16-32-22-9-5-2-6-10-22)15-27-20-11-13-30(14-12-20)25-24-23(19-7-3-1-4-8-19)17-33-26(24)29-18-28-25/h1-10,17-18,20-21,27,31H,11-16H2
InChIKeyWCPUZUMGETWWNL-UHFFFAOYSA-N
XLogP4.36
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-phenoxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol?
The IUPAC name of 1-phenoxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol (CID 24885648) is 1-phenoxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol.
What is the SMILES notation for 1-phenoxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol?
The canonical SMILES for 1-phenoxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol is OC(CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1)COc1ccccc1.
What is the InChIKey of 1-phenoxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol?
The InChIKey is WCPUZUMGETWWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S/c31-21(16-32-22-9-5-2-6-10-22)15-27-20-11-13-30(14-12-20)25-24-23(19-7-3-1-4-8-19)17-33-26(24)29-18-28-25/h1-10,17-18,20-21,27,31H,11-16H2.
What are the key properties of 1-phenoxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol?
1-phenoxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol has a molecular weight of 460.60 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenoxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol is sourced from PubChem (CID 24885648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).