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

C25H28F2N6O2 — CID 59000742

IUPAC2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyridinyl]-N-[(4-fluoropyrimidin-2-yl)methyl]acetamide
SMILESCN1CCN(CCOc2ccc(-c3ccc(CC(=O)NCc4nccc(F)n4)cn3)c(F)c2)CC1
InChIInChI=1S/C25H28F2N6O2/c1-32-8-10-33(11-9-32)12-13-35-19-3-4-20(21(26)15-19)22-5-2-18(16-29-22)14-25(34)30-17-24-28-7-6-23(27)31-24/h2-7,15-16H,8-14,17H2,1H3,(H,30,34)
InChIKeyAHHCHEKZYPKEQE-UHFFFAOYSA-N
MW482.54 g/mol
LogP2.30
Rot. Bonds9

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

2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyridinyl]-N-[(4-fluoropyrimidin-2-yl)methyl]acetamide (PubChem CID 59000742) has the molecular formula C25H28F2N6O2 and a molecular weight of 482.54 g/mol. Its IUPAC name is 2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyridinyl]-N-[(4-fluoropyrimidin-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyridinyl]-N-[(4-fluoropyrimidin-2-yl)methyl]acetamide
PubChem CID59000742
Molecular FormulaC25H28F2N6O2
Molecular Weight482.54 g/mol
Exact Mass482.22
IUPAC Name2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyridinyl]-N-[(4-fluoropyrimidin-2-yl)methyl]acetamide
SMILESCN1CCN(CCOc2ccc(-c3ccc(CC(=O)NCc4nccc(F)n4)cn3)c(F)c2)CC1
InChIInChI=1S/C25H28F2N6O2/c1-32-8-10-33(11-9-32)12-13-35-19-3-4-20(21(26)15-19)22-5-2-18(16-29-22)14-25(34)30-17-24-28-7-6-23(27)31-24/h2-7,15-16H,8-14,17H2,1H3,(H,30,34)
InChIKeyAHHCHEKZYPKEQE-UHFFFAOYSA-N
XLogP2.30
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 52.30
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-[(4-fluoropyrimidin-2-yl)methyl]acetamide?
The IUPAC name of 2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyridinyl]-N-[(4-fluoropyrimidin-2-yl)methyl]acetamide (CID 59000742) is 2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyridinyl]-N-[(4-fluoropyrimidin-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyridinyl]-N-[(4-fluoropyrimidin-2-yl)methyl]acetamide?
The canonical SMILES for 2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyridinyl]-N-[(4-fluoropyrimidin-2-yl)methyl]acetamide is CN1CCN(CCOc2ccc(-c3ccc(CC(=O)NCc4nccc(F)n4)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-[(4-fluoropyrimidin-2-yl)methyl]acetamide?
The InChIKey is AHHCHEKZYPKEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N6O2/c1-32-8-10-33(11-9-32)12-13-35-19-3-4-20(21(26)15-19)22-5-2-18(16-29-22)14-25(34)30-17-24-28-7-6-23(27)31-24/h2-7,15-16H,8-14,17H2,1H3,(H,30,34).
What are the key properties of 2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyridinyl]-N-[(4-fluoropyrimidin-2-yl)methyl]acetamide?
2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyridinyl]-N-[(4-fluoropyrimidin-2-yl)methyl]acetamide has a molecular weight of 482.54 g/mol, XLogP of 2.30, 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-[(4-fluoropyrimidin-2-yl)methyl]acetamide is sourced from PubChem (CID 59000742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).