N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(3-methylbutanoyl)piperazin-2-yl]acetamide

C28H36ClN7O3 — CID 54482375

IUPACN-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(3-methylbutanoyl)piperazin-2-yl]acetamide
SMILESCOc1ccc(CCNC(=O)CC2CN(C(=O)CC(C)C)CCN2c2cc(C)nc(-n3ccnc3)n2)cc1Cl
InChIInChI=1S/C28H36ClN7O3/c1-19(2)13-27(38)34-11-12-36(25-14-20(3)32-28(33-25)35-10-9-30-18-35)22(17-34)16-26(37)31-8-7-21-5-6-24(39-4)23(29)15-21/h5-6,9-10,14-15,18-19,22H,7-8,11-13,16-17H2,1-4H3,(H,31,37)
InChIKeyXPXKPUNJFLHFLW-UHFFFAOYSA-N
MW554.10 g/mol
LogP3.45
Rot. Bonds10

About N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(3-methylbutanoyl)piperazin-2-yl]acetamide

N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(3-methylbutanoyl)piperazin-2-yl]acetamide (PubChem CID 54482375) has the molecular formula C28H36ClN7O3 and a molecular weight of 554.10 g/mol. Its IUPAC name is N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(3-methylbutanoyl)piperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(3-methylbutanoyl)piperazin-2-yl]acetamide
PubChem CID54482375
Molecular FormulaC28H36ClN7O3
Molecular Weight554.10 g/mol
Exact Mass553.26
IUPAC NameN-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(3-methylbutanoyl)piperazin-2-yl]acetamide
SMILESCOc1ccc(CCNC(=O)CC2CN(C(=O)CC(C)C)CCN2c2cc(C)nc(-n3ccnc3)n2)cc1Cl
InChIInChI=1S/C28H36ClN7O3/c1-19(2)13-27(38)34-11-12-36(25-14-20(3)32-28(33-25)35-10-9-30-18-35)22(17-34)16-26(37)31-8-7-21-5-6-24(39-4)23(29)15-21/h5-6,9-10,14-15,18-19,22H,7-8,11-13,16-17H2,1-4H3,(H,31,37)
InChIKeyXPXKPUNJFLHFLW-UHFFFAOYSA-N
XLogP3.45
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.10
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(3-methylbutanoyl)piperazin-2-yl]acetamide with MolForge

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Related Compounds

methyl 4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]piperazine-1-carboxylate
CID 69348044
N-cyclohexyl-3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxamide
CID 54141254
methyl 3-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22488199
3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-phenylpiperazine-1-carboxamide
CID 54500167
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 54278226
4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[3-(3,4-dimethoxyphenyl)propylamino]-2-oxoethyl]-N-propylpiperazine-1-carboxamide
CID 54230411
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 54318040
4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-N-propylpiperazine-1-carboxamide
CID 69348008
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpiperazin-2-yl]acetamide
CID 22488841
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide
CID 22488239
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide
CID 22487673
4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 54397668

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(3-methylbutanoyl)piperazin-2-yl]acetamide?
The IUPAC name of N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(3-methylbutanoyl)piperazin-2-yl]acetamide (CID 54482375) is N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(3-methylbutanoyl)piperazin-2-yl]acetamide.
What is the SMILES notation for N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(3-methylbutanoyl)piperazin-2-yl]acetamide?
The canonical SMILES for N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(3-methylbutanoyl)piperazin-2-yl]acetamide is COc1ccc(CCNC(=O)CC2CN(C(=O)CC(C)C)CCN2c2cc(C)nc(-n3ccnc3)n2)cc1Cl.
What is the InChIKey of N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(3-methylbutanoyl)piperazin-2-yl]acetamide?
The InChIKey is XPXKPUNJFLHFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN7O3/c1-19(2)13-27(38)34-11-12-36(25-14-20(3)32-28(33-25)35-10-9-30-18-35)22(17-34)16-26(37)31-8-7-21-5-6-24(39-4)23(29)15-21/h5-6,9-10,14-15,18-19,22H,7-8,11-13,16-17H2,1-4H3,(H,31,37).
What are the key properties of N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(3-methylbutanoyl)piperazin-2-yl]acetamide?
N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(3-methylbutanoyl)piperazin-2-yl]acetamide has a molecular weight of 554.10 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(3-methylbutanoyl)piperazin-2-yl]acetamide is sourced from PubChem (CID 54482375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).