2-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-5-yl]phenyl]-N-(pyrimidin-2-ylmethyl)acetamide

C24H28FN7O2 — CID 59000717

IUPAC2-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-5-yl]phenyl]-N-(pyrimidin-2-ylmethyl)acetamide
SMILESCN1CCN(CCOc2ncc(-c3ccc(CC(=O)NCc4ncccn4)cc3)c(F)n2)CC1
InChIInChI=1S/C24H28FN7O2/c1-31-9-11-32(12-10-31)13-14-34-24-29-16-20(23(25)30-24)19-5-3-18(4-6-19)15-22(33)28-17-21-26-7-2-8-27-21/h2-8,16H,9-15,17H2,1H3,(H,28,33)
InChIKeyOMQABFAIKTXAMC-UHFFFAOYSA-N
MW465.53 g/mol
LogP1.56
Rot. Bonds9

About 2-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-5-yl]phenyl]-N-(pyrimidin-2-ylmethyl)acetamide

2-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-5-yl]phenyl]-N-(pyrimidin-2-ylmethyl)acetamide (PubChem CID 59000717) has the molecular formula C24H28FN7O2 and a molecular weight of 465.53 g/mol. Its IUPAC name is 2-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-5-yl]phenyl]-N-(pyrimidin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-5-yl]phenyl]-N-(pyrimidin-2-ylmethyl)acetamide
PubChem CID59000717
Molecular FormulaC24H28FN7O2
Molecular Weight465.53 g/mol
Exact Mass465.23
IUPAC Name2-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-5-yl]phenyl]-N-(pyrimidin-2-ylmethyl)acetamide
SMILESCN1CCN(CCOc2ncc(-c3ccc(CC(=O)NCc4ncccn4)cc3)c(F)n2)CC1
InChIInChI=1S/C24H28FN7O2/c1-31-9-11-32(12-10-31)13-14-34-24-29-16-20(23(25)30-24)19-5-3-18(4-6-19)15-22(33)28-17-21-26-7-2-8-27-21/h2-8,16H,9-15,17H2,1H3,(H,28,33)
InChIKeyOMQABFAIKTXAMC-UHFFFAOYSA-N
XLogP1.56
TPSA96.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-5-yl]phenyl]-N-(pyrimidin-2-ylmethyl)acetamide?
The IUPAC name of 2-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-5-yl]phenyl]-N-(pyrimidin-2-ylmethyl)acetamide (CID 59000717) is 2-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-5-yl]phenyl]-N-(pyrimidin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-5-yl]phenyl]-N-(pyrimidin-2-ylmethyl)acetamide?
The canonical SMILES for 2-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-5-yl]phenyl]-N-(pyrimidin-2-ylmethyl)acetamide is CN1CCN(CCOc2ncc(-c3ccc(CC(=O)NCc4ncccn4)cc3)c(F)n2)CC1.
What is the InChIKey of 2-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-5-yl]phenyl]-N-(pyrimidin-2-ylmethyl)acetamide?
The InChIKey is OMQABFAIKTXAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN7O2/c1-31-9-11-32(12-10-31)13-14-34-24-29-16-20(23(25)30-24)19-5-3-18(4-6-19)15-22(33)28-17-21-26-7-2-8-27-21/h2-8,16H,9-15,17H2,1H3,(H,28,33).
What are the key properties of 2-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-5-yl]phenyl]-N-(pyrimidin-2-ylmethyl)acetamide?
2-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-5-yl]phenyl]-N-(pyrimidin-2-ylmethyl)acetamide has a molecular weight of 465.53 g/mol, XLogP of 1.56, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-5-yl]phenyl]-N-(pyrimidin-2-ylmethyl)acetamide is sourced from PubChem (CID 59000717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).