4-[3-[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]propyl]phenol

C26H30FN3O — CID 58199756

IUPAC4-[3-[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]propyl]phenol
SMILESOc1ccc(CCCc2ncc(F)c(-c3cccc(CCC4CCNCC4)c3)n2)cc1
InChIInChI=1S/C26H30FN3O/c27-24-18-29-25(6-2-3-19-9-11-23(31)12-10-19)30-26(24)22-5-1-4-21(17-22)8-7-20-13-15-28-16-14-20/h1,4-5,9-12,17-18,20,28,31H,2-3,6-8,13-16H2
InChIKeyHMGDMKFTRCNLDQ-UHFFFAOYSA-N
MW419.54 g/mol
LogP5.10
Rot. Bonds8

About 4-[3-[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]propyl]phenol

4-[3-[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]propyl]phenol (PubChem CID 58199756) has the molecular formula C26H30FN3O and a molecular weight of 419.54 g/mol. Its IUPAC name is 4-[3-[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]propyl]phenol.

Molecular Properties

Compound Name4-[3-[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]propyl]phenol
PubChem CID58199756
Molecular FormulaC26H30FN3O
Molecular Weight419.54 g/mol
Exact Mass419.24
IUPAC Name4-[3-[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]propyl]phenol
SMILESOc1ccc(CCCc2ncc(F)c(-c3cccc(CCC4CCNCC4)c3)n2)cc1
InChIInChI=1S/C26H30FN3O/c27-24-18-29-25(6-2-3-19-9-11-23(31)12-10-19)30-26(24)22-5-1-4-21(17-22)8-7-20-13-15-28-16-14-20/h1,4-5,9-12,17-18,20,28,31H,2-3,6-8,13-16H2
InChIKeyHMGDMKFTRCNLDQ-UHFFFAOYSA-N
XLogP5.10
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.54
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]propyl]phenol?
The IUPAC name of 4-[3-[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]propyl]phenol (CID 58199756) is 4-[3-[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]propyl]phenol.
What is the SMILES notation for 4-[3-[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]propyl]phenol?
The canonical SMILES for 4-[3-[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]propyl]phenol is Oc1ccc(CCCc2ncc(F)c(-c3cccc(CCC4CCNCC4)c3)n2)cc1.
What is the InChIKey of 4-[3-[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]propyl]phenol?
The InChIKey is HMGDMKFTRCNLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O/c27-24-18-29-25(6-2-3-19-9-11-23(31)12-10-19)30-26(24)22-5-1-4-21(17-22)8-7-20-13-15-28-16-14-20/h1,4-5,9-12,17-18,20,28,31H,2-3,6-8,13-16H2.
What are the key properties of 4-[3-[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]propyl]phenol?
4-[3-[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]propyl]phenol has a molecular weight of 419.54 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]propyl]phenol is sourced from PubChem (CID 58199756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).