2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylsulfonylpiperazin-2-yl]-4-(4-methoxyphenyl)butanamide

C24H31N7O4S — CID 69355090

IUPAC2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylsulfonylpiperazin-2-yl]-4-(4-methoxyphenyl)butanamide
SMILESCOc1ccc(CCC(C(N)=O)C2CN(c3cc(C)nc(-n4ccnc4)n3)CCN2S(C)(=O)=O)cc1
InChIInChI=1S/C24H31N7O4S/c1-17-14-22(28-24(27-17)30-11-10-26-16-30)29-12-13-31(36(3,33)34)21(15-29)20(23(25)32)9-6-18-4-7-19(35-2)8-5-18/h4-5,7-8,10-11,14,16,20-21H,6,9,12-13,15H2,1-3H3,(H2,25,32)
InChIKeyDQEXRIYZUMSDPN-UHFFFAOYSA-N
MW513.62 g/mol
LogP1.16
Rot. Bonds9

About 2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylsulfonylpiperazin-2-yl]-4-(4-methoxyphenyl)butanamide

2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylsulfonylpiperazin-2-yl]-4-(4-methoxyphenyl)butanamide (PubChem CID 69355090) has the molecular formula C24H31N7O4S and a molecular weight of 513.62 g/mol. Its IUPAC name is 2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylsulfonylpiperazin-2-yl]-4-(4-methoxyphenyl)butanamide.

Molecular Properties

Compound Name2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylsulfonylpiperazin-2-yl]-4-(4-methoxyphenyl)butanamide
PubChem CID69355090
Molecular FormulaC24H31N7O4S
Molecular Weight513.62 g/mol
Exact Mass513.22
IUPAC Name2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylsulfonylpiperazin-2-yl]-4-(4-methoxyphenyl)butanamide
SMILESCOc1ccc(CCC(C(N)=O)C2CN(c3cc(C)nc(-n4ccnc4)n3)CCN2S(C)(=O)=O)cc1
InChIInChI=1S/C24H31N7O4S/c1-17-14-22(28-24(27-17)30-11-10-26-16-30)29-12-13-31(36(3,33)34)21(15-29)20(23(25)32)9-6-18-4-7-19(35-2)8-5-18/h4-5,7-8,10-11,14,16,20-21H,6,9,12-13,15H2,1-3H3,(H2,25,32)
InChIKeyDQEXRIYZUMSDPN-UHFFFAOYSA-N
XLogP1.16
TPSA136.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

propan-2-yl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22488369
4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperazine-2-carboxamide
CID 22488782
methyl 4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]piperazine-1-carboxylate
CID 69348044
N-[1-(3,4-dimethoxyphenyl)ethyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 69348595
2-imidazol-1-yl-4-[2-[3-(4-methoxyphenoxy)propyl]pyrrolidin-1-yl]-6-methylpyrimidine
CID 57165901
2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 69349281
N,1-bis(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2-carboxamide
CID 22488283
4-(3-chloro-4-methoxyphenyl)-2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]butanamide
CID 69347813
4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-N-propylpiperazine-1-carboxamide
CID 69348008
2-[1-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 22488321
2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-methylpiperazin-2-yl]-N-[(3-chloro-4-methoxyphenyl)methyl]acetamide
CID 56993668
1-(benzenesulfonyl)-2-N'-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2,2-dicarboxamide
CID 174354937

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylsulfonylpiperazin-2-yl]-4-(4-methoxyphenyl)butanamide?
The IUPAC name of 2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylsulfonylpiperazin-2-yl]-4-(4-methoxyphenyl)butanamide (CID 69355090) is 2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylsulfonylpiperazin-2-yl]-4-(4-methoxyphenyl)butanamide.
What is the SMILES notation for 2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylsulfonylpiperazin-2-yl]-4-(4-methoxyphenyl)butanamide?
The canonical SMILES for 2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylsulfonylpiperazin-2-yl]-4-(4-methoxyphenyl)butanamide is COc1ccc(CCC(C(N)=O)C2CN(c3cc(C)nc(-n4ccnc4)n3)CCN2S(C)(=O)=O)cc1.
What is the InChIKey of 2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylsulfonylpiperazin-2-yl]-4-(4-methoxyphenyl)butanamide?
The InChIKey is DQEXRIYZUMSDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O4S/c1-17-14-22(28-24(27-17)30-11-10-26-16-30)29-12-13-31(36(3,33)34)21(15-29)20(23(25)32)9-6-18-4-7-19(35-2)8-5-18/h4-5,7-8,10-11,14,16,20-21H,6,9,12-13,15H2,1-3H3,(H2,25,32).
What are the key properties of 2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylsulfonylpiperazin-2-yl]-4-(4-methoxyphenyl)butanamide?
2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylsulfonylpiperazin-2-yl]-4-(4-methoxyphenyl)butanamide has a molecular weight of 513.62 g/mol, XLogP of 1.16, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylsulfonylpiperazin-2-yl]-4-(4-methoxyphenyl)butanamide is sourced from PubChem (CID 69355090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).