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

C25H28ClFN4O — CID 58603768

IUPAC2-chloro-4-[2-[[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]amino]ethyl]phenol
SMILESOc1ccc(CCNc2ncc(F)c(-c3cccc(CCC4CCNCC4)c3)n2)cc1Cl
InChIInChI=1S/C25H28ClFN4O/c26-21-15-19(6-7-23(21)32)10-13-29-25-30-16-22(27)24(31-25)20-3-1-2-18(14-20)5-4-17-8-11-28-12-9-17/h1-3,6-7,14-17,28,32H,4-5,8-13H2,(H,29,30,31)
InChIKeyFFEFIDIMYNGTHH-UHFFFAOYSA-N
MW454.98 g/mol
LogP5.23
Rot. Bonds8

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

2-chloro-4-[2-[[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]amino]ethyl]phenol (PubChem CID 58603768) has the molecular formula C25H28ClFN4O and a molecular weight of 454.98 g/mol. Its IUPAC name is 2-chloro-4-[2-[[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name2-chloro-4-[2-[[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]amino]ethyl]phenol
PubChem CID58603768
Molecular FormulaC25H28ClFN4O
Molecular Weight454.98 g/mol
Exact Mass454.19
IUPAC Name2-chloro-4-[2-[[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]amino]ethyl]phenol
SMILESOc1ccc(CCNc2ncc(F)c(-c3cccc(CCC4CCNCC4)c3)n2)cc1Cl
InChIInChI=1S/C25H28ClFN4O/c26-21-15-19(6-7-23(21)32)10-13-29-25-30-16-22(27)24(31-25)20-3-1-2-18(14-20)5-4-17-8-11-28-12-9-17/h1-3,6-7,14-17,28,32H,4-5,8-13H2,(H,29,30,31)
InChIKeyFFEFIDIMYNGTHH-UHFFFAOYSA-N
XLogP5.23
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.98
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-[[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The IUPAC name of 2-chloro-4-[2-[[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]amino]ethyl]phenol (CID 58603768) is 2-chloro-4-[2-[[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]amino]ethyl]phenol.
What is the SMILES notation for 2-chloro-4-[2-[[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The canonical SMILES for 2-chloro-4-[2-[[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]amino]ethyl]phenol is Oc1ccc(CCNc2ncc(F)c(-c3cccc(CCC4CCNCC4)c3)n2)cc1Cl.
What is the InChIKey of 2-chloro-4-[2-[[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The InChIKey is FFEFIDIMYNGTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN4O/c26-21-15-19(6-7-23(21)32)10-13-29-25-30-16-22(27)24(31-25)20-3-1-2-18(14-20)5-4-17-8-11-28-12-9-17/h1-3,6-7,14-17,28,32H,4-5,8-13H2,(H,29,30,31).
What are the key properties of 2-chloro-4-[2-[[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
2-chloro-4-[2-[[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]amino]ethyl]phenol has a molecular weight of 454.98 g/mol, XLogP of 5.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-[[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 58603768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).