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

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