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

C26H31FN6O2 — CID 58190164

IUPAC2-[4-[2-fluoro-6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]phenyl]-N-[(2-methylpyrimidin-4-yl)methyl]acetamide
SMILESCc1nccc(CNC(=O)Cc2ccc(-c3ccc(OCCN4CCN(C)CC4)nc3F)cc2)n1
InChIInChI=1S/C26H31FN6O2/c1-19-28-10-9-22(30-19)18-29-24(34)17-20-3-5-21(6-4-20)23-7-8-25(31-26(23)27)35-16-15-33-13-11-32(2)12-14-33/h3-10H,11-18H2,1-2H3,(H,29,34)
InChIKeyAHSLTCTUKXOBON-UHFFFAOYSA-N
MW478.57 g/mol
LogP2.47
Rot. Bonds9

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

2-[4-[2-fluoro-6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]phenyl]-N-[(2-methylpyrimidin-4-yl)methyl]acetamide (PubChem CID 58190164) has the molecular formula C26H31FN6O2 and a molecular weight of 478.57 g/mol. Its IUPAC name is 2-[4-[2-fluoro-6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]phenyl]-N-[(2-methylpyrimidin-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-[2-fluoro-6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]phenyl]-N-[(2-methylpyrimidin-4-yl)methyl]acetamide
PubChem CID58190164
Molecular FormulaC26H31FN6O2
Molecular Weight478.57 g/mol
Exact Mass478.25
IUPAC Name2-[4-[2-fluoro-6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]phenyl]-N-[(2-methylpyrimidin-4-yl)methyl]acetamide
SMILESCc1nccc(CNC(=O)Cc2ccc(-c3ccc(OCCN4CCN(C)CC4)nc3F)cc2)n1
InChIInChI=1S/C26H31FN6O2/c1-19-28-10-9-22(30-19)18-29-24(34)17-20-3-5-21(6-4-20)23-7-8-25(31-26(23)27)35-16-15-33-13-11-32(2)12-14-33/h3-10H,11-18H2,1-2H3,(H,29,34)
InChIKeyAHSLTCTUKXOBON-UHFFFAOYSA-N
XLogP2.47
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-fluoro-6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]phenyl]-N-[(2-methylpyrimidin-4-yl)methyl]acetamide?
The IUPAC name of 2-[4-[2-fluoro-6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]phenyl]-N-[(2-methylpyrimidin-4-yl)methyl]acetamide (CID 58190164) is 2-[4-[2-fluoro-6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]phenyl]-N-[(2-methylpyrimidin-4-yl)methyl]acetamide.
What is the SMILES notation for 2-[4-[2-fluoro-6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]phenyl]-N-[(2-methylpyrimidin-4-yl)methyl]acetamide?
The canonical SMILES for 2-[4-[2-fluoro-6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]phenyl]-N-[(2-methylpyrimidin-4-yl)methyl]acetamide is Cc1nccc(CNC(=O)Cc2ccc(-c3ccc(OCCN4CCN(C)CC4)nc3F)cc2)n1.
What is the InChIKey of 2-[4-[2-fluoro-6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]phenyl]-N-[(2-methylpyrimidin-4-yl)methyl]acetamide?
The InChIKey is AHSLTCTUKXOBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O2/c1-19-28-10-9-22(30-19)18-29-24(34)17-20-3-5-21(6-4-20)23-7-8-25(31-26(23)27)35-16-15-33-13-11-32(2)12-14-33/h3-10H,11-18H2,1-2H3,(H,29,34).
What are the key properties of 2-[4-[2-fluoro-6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]phenyl]-N-[(2-methylpyrimidin-4-yl)methyl]acetamide?
2-[4-[2-fluoro-6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]phenyl]-N-[(2-methylpyrimidin-4-yl)methyl]acetamide has a molecular weight of 478.57 g/mol, XLogP of 2.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-fluoro-6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]phenyl]-N-[(2-methylpyrimidin-4-yl)methyl]acetamide is sourced from PubChem (CID 58190164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).