N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-(2-methylsulfonylpyrimidin-5-yl)benzamide

C26H28N6O4S — CID 118270649

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-(2-methylsulfonylpyrimidin-5-yl)benzamide
SMILESCc1cc(C)c(CNC(=O)c2cc(-c3cnc(S(C)(=O)=O)nc3)cc(-c3c(C)cnn3C)c2C)c(=O)[nH]1
InChIInChI=1S/C26H28N6O4S/c1-14-7-16(3)31-25(34)22(14)13-27-24(33)21-9-18(19-11-28-26(29-12-19)37(6,35)36)8-20(17(21)4)23-15(2)10-30-32(23)5/h7-12H,13H2,1-6H3,(H,27,33)(H,31,34)
InChIKeyAEZANNAJHFJYAL-UHFFFAOYSA-N
MW520.62 g/mol
LogP2.80
Rot. Bonds6

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-(2-methylsulfonylpyrimidin-5-yl)benzamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-(2-methylsulfonylpyrimidin-5-yl)benzamide (PubChem CID 118270649) has the molecular formula C26H28N6O4S and a molecular weight of 520.62 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-(2-methylsulfonylpyrimidin-5-yl)benzamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-(2-methylsulfonylpyrimidin-5-yl)benzamide
PubChem CID118270649
Molecular FormulaC26H28N6O4S
Molecular Weight520.62 g/mol
Exact Mass520.19
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-(2-methylsulfonylpyrimidin-5-yl)benzamide
SMILESCc1cc(C)c(CNC(=O)c2cc(-c3cnc(S(C)(=O)=O)nc3)cc(-c3c(C)cnn3C)c2C)c(=O)[nH]1
InChIInChI=1S/C26H28N6O4S/c1-14-7-16(3)31-25(34)22(14)13-27-24(33)21-9-18(19-11-28-26(29-12-19)37(6,35)36)8-20(17(21)4)23-15(2)10-30-32(23)5/h7-12H,13H2,1-6H3,(H,27,33)(H,31,34)
InChIKeyAEZANNAJHFJYAL-UHFFFAOYSA-N
XLogP2.80
TPSA139.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.62
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-(ethylamino)-5-(2-methoxypyrimidin-5-yl)-2-methylbenzamide
CID 155215801
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 38094875
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-methyl-5-(2-methylpyrimidin-5-yl)-3-propan-2-ylindole-7-carboxamide
CID 67816378
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[methyl(piperidin-4-yl)amino]-5-(1-methylpyrazol-4-yl)benzamide
CID 70872507
[3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-(2-methylsulfonylpyrimidin-5-yl)phenyl]-methoxymethanol
CID 129179148
3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(2-methylpyrimidin-5-yl)benzamide
CID 70872436
6-(6-amino-3-pyridinyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide
CID 67466111
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(2-methyl-4-pyridinyl)benzimidazole-4-carboxamide
CID 134811025
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-(methylamino)-5-[6-(piperidin-1-ylmethyl)-3-pyridinyl]benzamide
CID 146604560
5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-(methylamino)benzamide
CID 70913266
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 16614902
tert-butyl 4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-(6-formyl-3-pyridinyl)-N,2-dimethylanilino]piperidine-1-carboxylate
CID 86684892

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-(2-methylsulfonylpyrimidin-5-yl)benzamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-(2-methylsulfonylpyrimidin-5-yl)benzamide (CID 118270649) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-(2-methylsulfonylpyrimidin-5-yl)benzamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-(2-methylsulfonylpyrimidin-5-yl)benzamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-(2-methylsulfonylpyrimidin-5-yl)benzamide is Cc1cc(C)c(CNC(=O)c2cc(-c3cnc(S(C)(=O)=O)nc3)cc(-c3c(C)cnn3C)c2C)c(=O)[nH]1.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-(2-methylsulfonylpyrimidin-5-yl)benzamide?
The InChIKey is AEZANNAJHFJYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4S/c1-14-7-16(3)31-25(34)22(14)13-27-24(33)21-9-18(19-11-28-26(29-12-19)37(6,35)36)8-20(17(21)4)23-15(2)10-30-32(23)5/h7-12H,13H2,1-6H3,(H,27,33)(H,31,34).
What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-(2-methylsulfonylpyrimidin-5-yl)benzamide?
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-(2-methylsulfonylpyrimidin-5-yl)benzamide has a molecular weight of 520.62 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-(2-methylsulfonylpyrimidin-5-yl)benzamide is sourced from PubChem (CID 118270649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).