2-[4-[4-fluoro-2-(2-piperazin-1-ylethoxy)pyrimidin-5-yl]phenyl]-N-(pyridin-4-ylmethyl)acetamide

C24H27FN6O2 — CID 123382770

IUPAC2-[4-[4-fluoro-2-(2-piperazin-1-ylethoxy)pyrimidin-5-yl]phenyl]-N-(pyridin-4-ylmethyl)acetamide
SMILESO=C(Cc1ccc(-c2cnc(OCCN3CCNCC3)nc2F)cc1)NCc1ccncc1
InChIInChI=1S/C24H27FN6O2/c25-23-21(17-29-24(30-23)33-14-13-31-11-9-27-10-12-31)20-3-1-18(2-4-20)15-22(32)28-16-19-5-7-26-8-6-19/h1-8,17,27H,9-16H2,(H,28,32)
InChIKeyHCWUCXHUSMRKKG-UHFFFAOYSA-N
MW450.52 g/mol
LogP1.82
Rot. Bonds9

About 2-[4-[4-fluoro-2-(2-piperazin-1-ylethoxy)pyrimidin-5-yl]phenyl]-N-(pyridin-4-ylmethyl)acetamide

2-[4-[4-fluoro-2-(2-piperazin-1-ylethoxy)pyrimidin-5-yl]phenyl]-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 123382770) has the molecular formula C24H27FN6O2 and a molecular weight of 450.52 g/mol. Its IUPAC name is 2-[4-[4-fluoro-2-(2-piperazin-1-ylethoxy)pyrimidin-5-yl]phenyl]-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-[4-fluoro-2-(2-piperazin-1-ylethoxy)pyrimidin-5-yl]phenyl]-N-(pyridin-4-ylmethyl)acetamide
PubChem CID123382770
Molecular FormulaC24H27FN6O2
Molecular Weight450.52 g/mol
Exact Mass450.22
IUPAC Name2-[4-[4-fluoro-2-(2-piperazin-1-ylethoxy)pyrimidin-5-yl]phenyl]-N-(pyridin-4-ylmethyl)acetamide
SMILESO=C(Cc1ccc(-c2cnc(OCCN3CCNCC3)nc2F)cc1)NCc1ccncc1
InChIInChI=1S/C24H27FN6O2/c25-23-21(17-29-24(30-23)33-14-13-31-11-9-27-10-12-31)20-3-1-18(2-4-20)15-22(32)28-16-19-5-7-26-8-6-19/h1-8,17,27H,9-16H2,(H,28,32)
InChIKeyHCWUCXHUSMRKKG-UHFFFAOYSA-N
XLogP1.82
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-fluoro-2-(2-piperazin-1-ylethoxy)pyrimidin-5-yl]phenyl]-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-[4-[4-fluoro-2-(2-piperazin-1-ylethoxy)pyrimidin-5-yl]phenyl]-N-(pyridin-4-ylmethyl)acetamide (CID 123382770) is 2-[4-[4-fluoro-2-(2-piperazin-1-ylethoxy)pyrimidin-5-yl]phenyl]-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-[4-fluoro-2-(2-piperazin-1-ylethoxy)pyrimidin-5-yl]phenyl]-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-[4-[4-fluoro-2-(2-piperazin-1-ylethoxy)pyrimidin-5-yl]phenyl]-N-(pyridin-4-ylmethyl)acetamide is O=C(Cc1ccc(-c2cnc(OCCN3CCNCC3)nc2F)cc1)NCc1ccncc1.
What is the InChIKey of 2-[4-[4-fluoro-2-(2-piperazin-1-ylethoxy)pyrimidin-5-yl]phenyl]-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is HCWUCXHUSMRKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O2/c25-23-21(17-29-24(30-23)33-14-13-31-11-9-27-10-12-31)20-3-1-18(2-4-20)15-22(32)28-16-19-5-7-26-8-6-19/h1-8,17,27H,9-16H2,(H,28,32).
What are the key properties of 2-[4-[4-fluoro-2-(2-piperazin-1-ylethoxy)pyrimidin-5-yl]phenyl]-N-(pyridin-4-ylmethyl)acetamide?
2-[4-[4-fluoro-2-(2-piperazin-1-ylethoxy)pyrimidin-5-yl]phenyl]-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 450.52 g/mol, XLogP of 1.82, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-fluoro-2-(2-piperazin-1-ylethoxy)pyrimidin-5-yl]phenyl]-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 123382770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).