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

C26H29ClFN3O — CID 58199646

IUPAC2-chloro-4-[3-[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]propyl]phenol
SMILESOc1ccc(CCCc2ncc(F)c(-c3cccc(CCC4CCNCC4)c3)n2)cc1Cl
InChIInChI=1S/C26H29ClFN3O/c27-22-16-20(9-10-24(22)32)4-2-6-25-30-17-23(28)26(31-25)21-5-1-3-19(15-21)8-7-18-11-13-29-14-12-18/h1,3,5,9-10,15-18,29,32H,2,4,6-8,11-14H2
InChIKeyPYAFQVQDSZNERH-UHFFFAOYSA-N
MW453.99 g/mol
LogP5.75
Rot. Bonds8

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

2-chloro-4-[3-[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]propyl]phenol (PubChem CID 58199646) has the molecular formula C26H29ClFN3O and a molecular weight of 453.99 g/mol. Its IUPAC name is 2-chloro-4-[3-[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]propyl]phenol.

Molecular Properties

Compound Name2-chloro-4-[3-[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]propyl]phenol
PubChem CID58199646
Molecular FormulaC26H29ClFN3O
Molecular Weight453.99 g/mol
Exact Mass453.20
IUPAC Name2-chloro-4-[3-[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]propyl]phenol
SMILESOc1ccc(CCCc2ncc(F)c(-c3cccc(CCC4CCNCC4)c3)n2)cc1Cl
InChIInChI=1S/C26H29ClFN3O/c27-22-16-20(9-10-24(22)32)4-2-6-25-30-17-23(28)26(31-25)21-5-1-3-19(15-21)8-7-18-11-13-29-14-12-18/h1,3,5,9-10,15-18,29,32H,2,4,6-8,11-14H2
InChIKeyPYAFQVQDSZNERH-UHFFFAOYSA-N
XLogP5.75
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.99
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]propyl]phenol?
The IUPAC name of 2-chloro-4-[3-[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]propyl]phenol (CID 58199646) is 2-chloro-4-[3-[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]propyl]phenol.
What is the SMILES notation for 2-chloro-4-[3-[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]propyl]phenol?
The canonical SMILES for 2-chloro-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)cc1Cl.
What is the InChIKey of 2-chloro-4-[3-[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]propyl]phenol?
The InChIKey is PYAFQVQDSZNERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN3O/c27-22-16-20(9-10-24(22)32)4-2-6-25-30-17-23(28)26(31-25)21-5-1-3-19(15-21)8-7-18-11-13-29-14-12-18/h1,3,5,9-10,15-18,29,32H,2,4,6-8,11-14H2.
What are the key properties of 2-chloro-4-[3-[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]propyl]phenol?
2-chloro-4-[3-[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]propyl]phenol has a molecular weight of 453.99 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]propyl]phenol is sourced from PubChem (CID 58199646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).