2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide

C29H31ClFN7O2 — CID 57251651

IUPAC2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCOc1ccc(CN2CCN(c3cc(Cl)nc(-n4ccnc4)n3)CC2CC(=O)NCc2ccc(C)cc2)cc1F
InChIInChI=1S/C29H31ClFN7O2/c1-20-3-5-21(6-4-20)16-33-28(39)14-23-18-37(27-15-26(30)34-29(35-27)38-10-9-32-19-38)12-11-36(23)17-22-7-8-25(40-2)24(31)13-22/h3-10,13,15,19,23H,11-12,14,16-18H2,1-2H3,(H,33,39)
InChIKeyWXDBLKJLKPTDBG-UHFFFAOYSA-N
MW564.07 g/mol
LogP4.17
Rot. Bonds9

About 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide

2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 57251651) has the molecular formula C29H31ClFN7O2 and a molecular weight of 564.07 g/mol. Its IUPAC name is 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID57251651
Molecular FormulaC29H31ClFN7O2
Molecular Weight564.07 g/mol
Exact Mass563.22
IUPAC Name2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCOc1ccc(CN2CCN(c3cc(Cl)nc(-n4ccnc4)n3)CC2CC(=O)NCc2ccc(C)cc2)cc1F
InChIInChI=1S/C29H31ClFN7O2/c1-20-3-5-21(6-4-20)16-33-28(39)14-23-18-37(27-15-26(30)34-29(35-27)38-10-9-32-19-38)12-11-36(23)17-22-7-8-25(40-2)24(31)13-22/h3-10,13,15,19,23H,11-12,14,16-18H2,1-2H3,(H,33,39)
InChIKeyWXDBLKJLKPTDBG-UHFFFAOYSA-N
XLogP4.17
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.07
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide (CID 57251651) is 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide is COc1ccc(CN2CCN(c3cc(Cl)nc(-n4ccnc4)n3)CC2CC(=O)NCc2ccc(C)cc2)cc1F.
What is the InChIKey of 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is WXDBLKJLKPTDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN7O2/c1-20-3-5-21(6-4-20)16-33-28(39)14-23-18-37(27-15-26(30)34-29(35-27)38-10-9-32-19-38)12-11-36(23)17-22-7-8-25(40-2)24(31)13-22/h3-10,13,15,19,23H,11-12,14,16-18H2,1-2H3,(H,33,39).
What are the key properties of 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide?
2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 564.07 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 57251651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).