N-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide

C20H23N7O3S — CID 122291300

IUPACN-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)Nc2ccc(Nc3cc(-n4ccnc4)ncn3)cc2)CC1
InChIInChI=1S/C20H23N7O3S/c1-31(29,30)27-9-6-15(7-10-27)20(28)25-17-4-2-16(3-5-17)24-18-12-19(23-13-22-18)26-11-8-21-14-26/h2-5,8,11-15H,6-7,9-10H2,1H3,(H,25,28)(H,22,23,24)
InChIKeyHOVFGJFJEGNIEV-UHFFFAOYSA-N
MW441.52 g/mol
LogP2.02
Rot. Bonds6

About N-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide

N-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 122291300) has the molecular formula C20H23N7O3S and a molecular weight of 441.52 g/mol. Its IUPAC name is N-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID122291300
Molecular FormulaC20H23N7O3S
Molecular Weight441.52 g/mol
Exact Mass441.16
IUPAC NameN-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)Nc2ccc(Nc3cc(-n4ccnc4)ncn3)cc2)CC1
InChIInChI=1S/C20H23N7O3S/c1-31(29,30)27-9-6-15(7-10-27)20(28)25-17-4-2-16(3-5-17)24-18-12-19(23-13-22-18)26-11-8-21-14-26/h2-5,8,11-15H,6-7,9-10H2,1H3,(H,25,28)(H,22,23,24)
InChIKeyHOVFGJFJEGNIEV-UHFFFAOYSA-N
XLogP2.02
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(acetylsulfamoyl)phenyl]-1-(6-imidazol-1-ylpyrimidin-4-yl)piperidine-4-carboxamide
CID 90520287
2-cyclopentyl-N-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 122291339
N-(4-ethoxyphenyl)-1-(6-imidazol-1-ylpyrimidin-4-yl)piperidine-4-carboxamide
CID 90520297
1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 90520307
1-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-(2-methylphenyl)urea
CID 70702504
N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]cyclobutanecarboxamide
CID 122291838
1-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-(3-methoxyphenyl)urea
CID 121074248
N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 122292433
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 122296645
4-fluoro-N-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 121073828
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 122324106
1-(6-imidazol-1-ylpyrimidin-4-yl)-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
CID 90520313

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide (CID 122291300) is N-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide is CS(=O)(=O)N1CCC(C(=O)Nc2ccc(Nc3cc(-n4ccnc4)ncn3)cc2)CC1.
What is the InChIKey of N-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is HOVFGJFJEGNIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O3S/c1-31(29,30)27-9-6-15(7-10-27)20(28)25-17-4-2-16(3-5-17)24-18-12-19(23-13-22-18)26-11-8-21-14-26/h2-5,8,11-15H,6-7,9-10H2,1H3,(H,25,28)(H,22,23,24).
What are the key properties of N-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide?
N-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 441.52 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 122291300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).