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

C27H32FN5O2 — CID 58190208

IUPAC2-[4-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]phenyl]-N-[(2-methylpyrimidin-4-yl)methyl]acetamide
SMILESCc1nccc(CNC(=O)Cc2ccc(-c3ccc(OCCN4CCN(C)CC4)cc3F)cc2)n1
InChIInChI=1S/C27H32FN5O2/c1-20-29-10-9-23(31-20)19-30-27(34)17-21-3-5-22(6-4-21)25-8-7-24(18-26(25)28)35-16-15-33-13-11-32(2)12-14-33/h3-10,18H,11-17,19H2,1-2H3,(H,30,34)
InChIKeyBSAABIOSLFGNSI-UHFFFAOYSA-N
MW477.58 g/mol
LogP3.08
Rot. Bonds9

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

2-[4-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]phenyl]-N-[(2-methylpyrimidin-4-yl)methyl]acetamide (PubChem CID 58190208) has the molecular formula C27H32FN5O2 and a molecular weight of 477.58 g/mol. Its IUPAC name is 2-[4-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]phenyl]-N-[(2-methylpyrimidin-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]phenyl]-N-[(2-methylpyrimidin-4-yl)methyl]acetamide
PubChem CID58190208
Molecular FormulaC27H32FN5O2
Molecular Weight477.58 g/mol
Exact Mass477.25
IUPAC Name2-[4-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]phenyl]-N-[(2-methylpyrimidin-4-yl)methyl]acetamide
SMILESCc1nccc(CNC(=O)Cc2ccc(-c3ccc(OCCN4CCN(C)CC4)cc3F)cc2)n1
InChIInChI=1S/C27H32FN5O2/c1-20-29-10-9-23(31-20)19-30-27(34)17-21-3-5-22(6-4-21)25-8-7-24(18-26(25)28)35-16-15-33-13-11-32(2)12-14-33/h3-10,18H,11-17,19H2,1-2H3,(H,30,34)
InChIKeyBSAABIOSLFGNSI-UHFFFAOYSA-N
XLogP3.08
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]phenyl]-N-[(2-methylpyrimidin-4-yl)methyl]acetamide?
The IUPAC name of 2-[4-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]phenyl]-N-[(2-methylpyrimidin-4-yl)methyl]acetamide (CID 58190208) is 2-[4-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]phenyl]-N-[(2-methylpyrimidin-4-yl)methyl]acetamide.
What is the SMILES notation for 2-[4-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]phenyl]-N-[(2-methylpyrimidin-4-yl)methyl]acetamide?
The canonical SMILES for 2-[4-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]phenyl]-N-[(2-methylpyrimidin-4-yl)methyl]acetamide is Cc1nccc(CNC(=O)Cc2ccc(-c3ccc(OCCN4CCN(C)CC4)cc3F)cc2)n1.
What is the InChIKey of 2-[4-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]phenyl]-N-[(2-methylpyrimidin-4-yl)methyl]acetamide?
The InChIKey is BSAABIOSLFGNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O2/c1-20-29-10-9-23(31-20)19-30-27(34)17-21-3-5-22(6-4-21)25-8-7-24(18-26(25)28)35-16-15-33-13-11-32(2)12-14-33/h3-10,18H,11-17,19H2,1-2H3,(H,30,34).
What are the key properties of 2-[4-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]phenyl]-N-[(2-methylpyrimidin-4-yl)methyl]acetamide?
2-[4-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]phenyl]-N-[(2-methylpyrimidin-4-yl)methyl]acetamide has a molecular weight of 477.58 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]phenyl]-N-[(2-methylpyrimidin-4-yl)methyl]acetamide is sourced from PubChem (CID 58190208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).