2-(hydroxymethyl)-4-[2-hydroxy-3-[[1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol

C25H28N4O4S2 — CID 24936882

IUPAC2-(hydroxymethyl)-4-[2-hydroxy-3-[[1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol
SMILESOCc1cc(OCC(O)CNC2CCN(c3ncnc4scc(-c5cccs5)c34)CC2)ccc1O
InChIInChI=1S/C25H28N4O4S2/c30-12-16-10-19(3-4-21(16)32)33-13-18(31)11-26-17-5-7-29(8-6-17)24-23-20(22-2-1-9-34-22)14-35-25(23)28-15-27-24/h1-4,9-10,14-15,17-18,26,30-32H,5-8,11-13H2
InChIKeyJAWXHDKXUFJTPJ-UHFFFAOYSA-N
MW512.66 g/mol
LogP3.62
Rot. Bonds9

About 2-(hydroxymethyl)-4-[2-hydroxy-3-[[1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol

2-(hydroxymethyl)-4-[2-hydroxy-3-[[1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol (PubChem CID 24936882) has the molecular formula C25H28N4O4S2 and a molecular weight of 512.66 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-[2-hydroxy-3-[[1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-[2-hydroxy-3-[[1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol
PubChem CID24936882
Molecular FormulaC25H28N4O4S2
Molecular Weight512.66 g/mol
Exact Mass512.16
IUPAC Name2-(hydroxymethyl)-4-[2-hydroxy-3-[[1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol
SMILESOCc1cc(OCC(O)CNC2CCN(c3ncnc4scc(-c5cccs5)c34)CC2)ccc1O
InChIInChI=1S/C25H28N4O4S2/c30-12-16-10-19(3-4-21(16)32)33-13-18(31)11-26-17-5-7-29(8-6-17)24-23-20(22-2-1-9-34-22)14-35-25(23)28-15-27-24/h1-4,9-10,14-15,17-18,26,30-32H,5-8,11-13H2
InChIKeyJAWXHDKXUFJTPJ-UHFFFAOYSA-N
XLogP3.62
TPSA110.97 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.66
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4-[2-hydroxy-3-[[1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol?
The IUPAC name of 2-(hydroxymethyl)-4-[2-hydroxy-3-[[1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol (CID 24936882) is 2-(hydroxymethyl)-4-[2-hydroxy-3-[[1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol.
What is the SMILES notation for 2-(hydroxymethyl)-4-[2-hydroxy-3-[[1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol?
The canonical SMILES for 2-(hydroxymethyl)-4-[2-hydroxy-3-[[1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol is OCc1cc(OCC(O)CNC2CCN(c3ncnc4scc(-c5cccs5)c34)CC2)ccc1O.
What is the InChIKey of 2-(hydroxymethyl)-4-[2-hydroxy-3-[[1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol?
The InChIKey is JAWXHDKXUFJTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S2/c30-12-16-10-19(3-4-21(16)32)33-13-18(31)11-26-17-5-7-29(8-6-17)24-23-20(22-2-1-9-34-22)14-35-25(23)28-15-27-24/h1-4,9-10,14-15,17-18,26,30-32H,5-8,11-13H2.
What are the key properties of 2-(hydroxymethyl)-4-[2-hydroxy-3-[[1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol?
2-(hydroxymethyl)-4-[2-hydroxy-3-[[1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol has a molecular weight of 512.66 g/mol, XLogP of 3.62, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-[2-hydroxy-3-[[1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol is sourced from PubChem (CID 24936882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).