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

C27H29ClN8O2 — CID 54426948

IUPAC2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CC2CN(Cc3cccnc3)CCN2c2cc(Cl)nc(-n3ccnc3)n2)cc1
InChIInChI=1S/C27H29ClN8O2/c1-38-23-6-4-20(5-7-23)16-31-26(37)13-22-18-34(17-21-3-2-8-29-15-21)11-12-36(22)25-14-24(28)32-27(33-25)35-10-9-30-19-35/h2-10,14-15,19,22H,11-13,16-18H2,1H3,(H,31,37)
InChIKeyWETUQJYFVTXXKY-UHFFFAOYSA-N
MW533.04 g/mol
LogP3.12
Rot. Bonds9

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

2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 54426948) has the molecular formula C27H29ClN8O2 and a molecular weight of 533.04 g/mol. Its IUPAC name is 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID54426948
Molecular FormulaC27H29ClN8O2
Molecular Weight533.04 g/mol
Exact Mass532.21
IUPAC Name2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CC2CN(Cc3cccnc3)CCN2c2cc(Cl)nc(-n3ccnc3)n2)cc1
InChIInChI=1S/C27H29ClN8O2/c1-38-23-6-4-20(5-7-23)16-31-26(37)13-22-18-34(17-21-3-2-8-29-15-21)11-12-36(22)25-14-24(28)32-27(33-25)35-10-9-30-19-35/h2-10,14-15,19,22H,11-13,16-18H2,1H3,(H,31,37)
InChIKeyWETUQJYFVTXXKY-UHFFFAOYSA-N
XLogP3.12
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.04
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]acetamide
CID 22488957
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-octylsulfonylpiperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 87794653
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
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 87794603
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 54318040
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
2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(oxolane-2-carbonyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 87794405
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-butyl-1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide
CID 22488517
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(dimethylsulfamoyl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 54038250
methyl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl]piperazine-1-carboxylate
CID 87794395
2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-methylpiperazin-2-yl]-N-[(3-chloro-4-methoxyphenyl)methyl]acetamide
CID 56993668
methyl 4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]piperazine-1-carboxylate
CID 69348044

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 54426948) is 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CC2CN(Cc3cccnc3)CCN2c2cc(Cl)nc(-n3ccnc3)n2)cc1.
What is the InChIKey of 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is WETUQJYFVTXXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN8O2/c1-38-23-6-4-20(5-7-23)16-31-26(37)13-22-18-34(17-21-3-2-8-29-15-21)11-12-36(22)25-14-24(28)32-27(33-25)35-10-9-30-19-35/h2-10,14-15,19,22H,11-13,16-18H2,1H3,(H,31,37).
What are the key properties of 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 533.04 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 54426948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).