4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperazine-2-carboxamide

C27H28ClN7O4S — CID 22488782

IUPAC4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperazine-2-carboxamide
SMILESCOc1ccc(CNC(=O)C2CN(c3cc(Cl)nc(-n4ccnc4)n3)CCN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H28ClN7O4S/c1-19-3-9-22(10-4-19)40(37,38)35-14-13-33(25-15-24(28)31-27(32-25)34-12-11-29-18-34)17-23(35)26(36)30-16-20-5-7-21(39-2)8-6-20/h3-12,15,18,23H,13-14,16-17H2,1-2H3,(H,30,36)
InChIKeyOEUJZOYJMQZNSP-UHFFFAOYSA-N
MW582.09 g/mol
LogP2.83
Rot. Bonds8

About 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperazine-2-carboxamide

4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperazine-2-carboxamide (PubChem CID 22488782) has the molecular formula C27H28ClN7O4S and a molecular weight of 582.09 g/mol. Its IUPAC name is 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperazine-2-carboxamide
PubChem CID22488782
Molecular FormulaC27H28ClN7O4S
Molecular Weight582.09 g/mol
Exact Mass581.16
IUPAC Name4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperazine-2-carboxamide
SMILESCOc1ccc(CNC(=O)C2CN(c3cc(Cl)nc(-n4ccnc4)n3)CCN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H28ClN7O4S/c1-19-3-9-22(10-4-19)40(37,38)35-14-13-33(25-15-24(28)31-27(32-25)34-12-11-29-18-34)17-23(35)26(36)30-16-20-5-7-21(39-2)8-6-20/h3-12,15,18,23H,13-14,16-17H2,1-2H3,(H,30,36)
InChIKeyOEUJZOYJMQZNSP-UHFFFAOYSA-N
XLogP2.83
TPSA122.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.09
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-methylpiperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 56980737
2-[2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[(4-ethoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-oxoethoxy]acetic acid
CID 22488459
(2R)-4-(2,6-dimethoxypyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 51035435
2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1,1-dimethylpiperazin-1-ium-2-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 87975085
(2S)-N-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 2311229
(2S)-1-(4-chlorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 1468641
2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(oxolane-2-carbonyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 87794405
4-(2,6-dimethoxypyrimidin-4-yl)-1-(4-fluorophenyl)sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide
CID 54583212
4-(2,6-dimethoxypyrimidin-4-yl)-1-(4-phenylphenyl)sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide
CID 54581215
2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-methylpiperazin-2-yl]-N-[(3-chloro-4-methoxyphenyl)methyl]acetamide
CID 56993668
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 54318040
N-(benzenesulfonyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide
CID 54465318

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperazine-2-carboxamide?
The IUPAC name of 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperazine-2-carboxamide (CID 22488782) is 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperazine-2-carboxamide.
What is the SMILES notation for 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperazine-2-carboxamide?
The canonical SMILES for 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperazine-2-carboxamide is COc1ccc(CNC(=O)C2CN(c3cc(Cl)nc(-n4ccnc4)n3)CCN2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperazine-2-carboxamide?
The InChIKey is OEUJZOYJMQZNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN7O4S/c1-19-3-9-22(10-4-19)40(37,38)35-14-13-33(25-15-24(28)31-27(32-25)34-12-11-29-18-34)17-23(35)26(36)30-16-20-5-7-21(39-2)8-6-20/h3-12,15,18,23H,13-14,16-17H2,1-2H3,(H,30,36).
What are the key properties of 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperazine-2-carboxamide?
4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperazine-2-carboxamide has a molecular weight of 582.09 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 22488782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).