4-[3-[[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenol

C26H27FN4O3S — CID 24936491

IUPAC4-[3-[[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenol
SMILESOc1ccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccc(F)cc5)c34)CC2)cc1
InChIInChI=1S/C26H27FN4O3S/c27-18-3-1-17(2-4-18)23-15-35-26-24(23)25(29-16-30-26)31-11-9-19(10-12-31)28-13-21(33)14-34-22-7-5-20(32)6-8-22/h1-8,15-16,19,21,28,32-33H,9-14H2
InChIKeyJJOCETMXNTXDBF-UHFFFAOYSA-N
MW494.59 g/mol
LogP4.20
Rot. Bonds8

About 4-[3-[[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenol

4-[3-[[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenol (PubChem CID 24936491) has the molecular formula C26H27FN4O3S and a molecular weight of 494.59 g/mol. Its IUPAC name is 4-[3-[[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenol.

Molecular Properties

Compound Name4-[3-[[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenol
PubChem CID24936491
Molecular FormulaC26H27FN4O3S
Molecular Weight494.59 g/mol
Exact Mass494.18
IUPAC Name4-[3-[[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenol
SMILESOc1ccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccc(F)cc5)c34)CC2)cc1
InChIInChI=1S/C26H27FN4O3S/c27-18-3-1-17(2-4-18)23-15-35-26-24(23)25(29-16-30-26)31-11-9-19(10-12-31)28-13-21(33)14-34-22-7-5-20(32)6-8-22/h1-8,15-16,19,21,28,32-33H,9-14H2
InChIKeyJJOCETMXNTXDBF-UHFFFAOYSA-N
XLogP4.20
TPSA90.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenol?
The IUPAC name of 4-[3-[[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenol (CID 24936491) is 4-[3-[[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenol.
What is the SMILES notation for 4-[3-[[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenol?
The canonical SMILES for 4-[3-[[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenol is Oc1ccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccc(F)cc5)c34)CC2)cc1.
What is the InChIKey of 4-[3-[[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenol?
The InChIKey is JJOCETMXNTXDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O3S/c27-18-3-1-17(2-4-18)23-15-35-26-24(23)25(29-16-30-26)31-11-9-19(10-12-31)28-13-21(33)14-34-22-7-5-20(32)6-8-22/h1-8,15-16,19,21,28,32-33H,9-14H2.
What are the key properties of 4-[3-[[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenol?
4-[3-[[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenol has a molecular weight of 494.59 g/mol, XLogP of 4.20, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenol is sourced from PubChem (CID 24936491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).