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

C26H30FN5O2 — CID 59000720

IUPACN-benzyl-2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]acetamide
SMILESCN1CCN(CCOc2ccc(-c3cnc(CC(=O)NCc4ccccc4)nc3)c(F)c2)CC1
InChIInChI=1S/C26H30FN5O2/c1-31-9-11-32(12-10-31)13-14-34-22-7-8-23(24(27)15-22)21-18-28-25(29-19-21)16-26(33)30-17-20-5-3-2-4-6-20/h2-8,15,18-19H,9-14,16-17H2,1H3,(H,30,33)
InChIKeyXRLOQDRVFFSUHM-UHFFFAOYSA-N
MW463.56 g/mol
LogP2.77
Rot. Bonds9

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

N-benzyl-2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]acetamide (PubChem CID 59000720) has the molecular formula C26H30FN5O2 and a molecular weight of 463.56 g/mol. Its IUPAC name is N-benzyl-2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]acetamide
PubChem CID59000720
Molecular FormulaC26H30FN5O2
Molecular Weight463.56 g/mol
Exact Mass463.24
IUPAC NameN-benzyl-2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]acetamide
SMILESCN1CCN(CCOc2ccc(-c3cnc(CC(=O)NCc4ccccc4)nc3)c(F)c2)CC1
InChIInChI=1S/C26H30FN5O2/c1-31-9-11-32(12-10-31)13-14-34-22-7-8-23(24(27)15-22)21-18-28-25(29-19-21)16-26(33)30-17-20-5-3-2-4-6-20/h2-8,15,18-19H,9-14,16-17H2,1H3,(H,30,33)
InChIKeyXRLOQDRVFFSUHM-UHFFFAOYSA-N
XLogP2.77
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]-N-[(3-methylphenyl)methyl]acetamide
CID 58190300
2-[2-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-5-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 58795751
N-benzyl-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetamide;2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide;N-[(3-fluorophenyl)methyl]-2-(5-phenyl-2-pyridinyl)acetamide
CID 159739530
N-[(3-fluorophenyl)methyl]-2-[5-[2-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]acetamide
CID 24944841
2-[5-[2-ethyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide
CID 58450455
2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyridinyl]-N-(pyrimidin-4-ylmethyl)acetamide
CID 59000736
2-[4-[4-fluoro-6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]phenyl]-N-[(3-methylphenyl)methyl]acetamide
CID 58190184
2-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-5-yl]phenyl]-N-[(3-fluorophenyl)methyl]acetamide
CID 59000730
2-[5-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide;2-[5-[2-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide;N-[(2-ethoxyphenyl)methyl]-2-[5-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetamide;2-[5-[2-ethyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide;2-[5-[2-ethyl-4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide;2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]-N-[(2-phenylmethoxyphenyl)methyl]acetamide;2-[5-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]-N-[(2-phenylmethoxyphenyl)methyl]acetamide
CID 158405821
N-benzyl-2-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]acetamide
CID 18138118
N-benzyl-2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]acetamide
CID 9260179
1-[5-(4-chlorophenyl)-2-pyridinyl]-4-[3-fluoro-5-(2-piperidin-1-ylethoxy)phenyl]butan-2-one;2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide;2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]-N-[(3-methylphenyl)methyl]acetamide;1-[5-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]-4-(3-fluorophenyl)butan-2-one;2-[5-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide;N-[(3-fluorophenyl)methyl]-2-(1-hydroxy-5-phenylpyridin-1-ium-2-yl)acetamide;1-[5-(4-fluorophenyl)-2-pyridinyl]-4-[3-fluoro-5-(2-piperidin-1-ylethoxy)phenyl]butan-2-one
CID 157296923

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]acetamide?
The IUPAC name of N-benzyl-2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]acetamide (CID 59000720) is N-benzyl-2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]acetamide?
The canonical SMILES for N-benzyl-2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]acetamide is CN1CCN(CCOc2ccc(-c3cnc(CC(=O)NCc4ccccc4)nc3)c(F)c2)CC1.
What is the InChIKey of N-benzyl-2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]acetamide?
The InChIKey is XRLOQDRVFFSUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O2/c1-31-9-11-32(12-10-31)13-14-34-22-7-8-23(24(27)15-22)21-18-28-25(29-19-21)16-26(33)30-17-20-5-3-2-4-6-20/h2-8,15,18-19H,9-14,16-17H2,1H3,(H,30,33).
What are the key properties of N-benzyl-2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]acetamide?
N-benzyl-2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]acetamide has a molecular weight of 463.56 g/mol, XLogP of 2.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]acetamide is sourced from PubChem (CID 59000720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).