2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyridinyl]-N-(pyrimidin-4-ylmethyl)acetamide

C25H29FN6O2 — CID 59000736

IUPAC2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyridinyl]-N-(pyrimidin-4-ylmethyl)acetamide
SMILESCN1CCN(CCOc2ccc(-c3ccc(CC(=O)NCc4ccncn4)cn3)c(F)c2)CC1
InChIInChI=1S/C25H29FN6O2/c1-31-8-10-32(11-9-31)12-13-34-21-3-4-22(23(26)15-21)24-5-2-19(16-28-24)14-25(33)29-17-20-6-7-27-18-30-20/h2-7,15-16,18H,8-14,17H2,1H3,(H,29,33)
InChIKeyYNFSWKLUJDMYJV-UHFFFAOYSA-N
MW464.55 g/mol
LogP2.16
Rot. Bonds9

About 2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyridinyl]-N-(pyrimidin-4-ylmethyl)acetamide

2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyridinyl]-N-(pyrimidin-4-ylmethyl)acetamide (PubChem CID 59000736) has the molecular formula C25H29FN6O2 and a molecular weight of 464.55 g/mol. Its IUPAC name is 2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyridinyl]-N-(pyrimidin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyridinyl]-N-(pyrimidin-4-ylmethyl)acetamide
PubChem CID59000736
Molecular FormulaC25H29FN6O2
Molecular Weight464.55 g/mol
Exact Mass464.23
IUPAC Name2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyridinyl]-N-(pyrimidin-4-ylmethyl)acetamide
SMILESCN1CCN(CCOc2ccc(-c3ccc(CC(=O)NCc4ccncn4)cn3)c(F)c2)CC1
InChIInChI=1S/C25H29FN6O2/c1-31-8-10-32(11-9-31)12-13-34-21-3-4-22(23(26)15-21)24-5-2-19(16-28-24)14-25(33)29-17-20-6-7-27-18-30-20/h2-7,15-16,18H,8-14,17H2,1H3,(H,29,33)
InChIKeyYNFSWKLUJDMYJV-UHFFFAOYSA-N
XLogP2.16
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyridinyl]-N-(pyrimidin-4-ylmethyl)acetamide?
The IUPAC name of 2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyridinyl]-N-(pyrimidin-4-ylmethyl)acetamide (CID 59000736) is 2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyridinyl]-N-(pyrimidin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyridinyl]-N-(pyrimidin-4-ylmethyl)acetamide?
The canonical SMILES for 2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyridinyl]-N-(pyrimidin-4-ylmethyl)acetamide is CN1CCN(CCOc2ccc(-c3ccc(CC(=O)NCc4ccncn4)cn3)c(F)c2)CC1.
What is the InChIKey of 2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyridinyl]-N-(pyrimidin-4-ylmethyl)acetamide?
The InChIKey is YNFSWKLUJDMYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O2/c1-31-8-10-32(11-9-31)12-13-34-21-3-4-22(23(26)15-21)24-5-2-19(16-28-24)14-25(33)29-17-20-6-7-27-18-30-20/h2-7,15-16,18H,8-14,17H2,1H3,(H,29,33).
What are the key properties of 2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyridinyl]-N-(pyrimidin-4-ylmethyl)acetamide?
2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyridinyl]-N-(pyrimidin-4-ylmethyl)acetamide has a molecular weight of 464.55 g/mol, XLogP of 2.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyridinyl]-N-(pyrimidin-4-ylmethyl)acetamide is sourced from PubChem (CID 59000736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).