2-butyl-N-[2-methyl-3-[1-methyl-5-[(2-methylsulfonylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]phenyl]benzamide

C28H30N6O4S — CID 174709251

IUPAC2-butyl-N-[2-methyl-3-[1-methyl-5-[(2-methylsulfonylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]phenyl]benzamide
SMILESCCCCc1ccccc1C(=O)Nc1cccc(-c2cc(Nc3ccnc(S(C)(=O)=O)n3)c(=O)n(C)n2)c1C
InChIInChI=1S/C28H30N6O4S/c1-5-6-10-19-11-7-8-12-21(19)26(35)31-22-14-9-13-20(18(22)2)23-17-24(27(36)34(3)33-23)30-25-15-16-29-28(32-25)39(4,37)38/h7-9,11-17H,5-6,10H2,1-4H3,(H,31,35)(H,29,30,32)
InChIKeyJQNVUZKRGJTFKU-UHFFFAOYSA-N
MW546.65 g/mol
LogP4.29
Rot. Bonds9

About 2-butyl-N-[2-methyl-3-[1-methyl-5-[(2-methylsulfonylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]phenyl]benzamide

2-butyl-N-[2-methyl-3-[1-methyl-5-[(2-methylsulfonylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]phenyl]benzamide (PubChem CID 174709251) has the molecular formula C28H30N6O4S and a molecular weight of 546.65 g/mol. Its IUPAC name is 2-butyl-N-[2-methyl-3-[1-methyl-5-[(2-methylsulfonylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-butyl-N-[2-methyl-3-[1-methyl-5-[(2-methylsulfonylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]phenyl]benzamide
PubChem CID174709251
Molecular FormulaC28H30N6O4S
Molecular Weight546.65 g/mol
Exact Mass546.20
IUPAC Name2-butyl-N-[2-methyl-3-[1-methyl-5-[(2-methylsulfonylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]phenyl]benzamide
SMILESCCCCc1ccccc1C(=O)Nc1cccc(-c2cc(Nc3ccnc(S(C)(=O)=O)n3)c(=O)n(C)n2)c1C
InChIInChI=1S/C28H30N6O4S/c1-5-6-10-19-11-7-8-12-21(19)26(35)31-22-14-9-13-20(18(22)2)23-17-24(27(36)34(3)33-23)30-25-15-16-29-28(32-25)39(4,37)38/h7-9,11-17H,5-6,10H2,1-4H3,(H,31,35)(H,29,30,32)
InChIKeyJQNVUZKRGJTFKU-UHFFFAOYSA-N
XLogP4.29
TPSA135.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.65
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-butyl-N-[3-[5-[[2-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-methylphenyl]benzamide
CID 150665501
2-butyl-N-[3-[6-[(1-hydroxy-4-pyridinylidene)amino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 174549002
4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[(2-morpholin-4-ylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]phenyl]benzamide
CID 25265731
2-butyl-N-[2-methyl-3-[4-methyl-6-(4-nitroanilino)-5-oxopyrazin-2-yl]phenyl]benzamide
CID 174563976
2-butyl-N-[3-[6-(4-fluoro-3-nitroanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 174549037
2-butyl-N-[3-[4-ethyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 174548989
2-butyl-N-[3-[6-[3-[[cyanomethyl(methyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 174549019
2-butyl-N-[2-fluoro-3-[4-methyl-6-[4-[[methyl(methylsulfonyl)amino]methyl]anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
CID 174548975
2-butyl-N-[3-[8-[4-(N,N'-dimethylcarbamimidoyl)anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]benzamide
CID 118071911
2-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
CID 175258599
2-butyl-N-phenylbenzamide
CID 3695058
2-ethylsulfonyl-N-(2-methylpyrimidin-4-yl)benzamide
CID 91642997

Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-[2-methyl-3-[1-methyl-5-[(2-methylsulfonylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]phenyl]benzamide?
The IUPAC name of 2-butyl-N-[2-methyl-3-[1-methyl-5-[(2-methylsulfonylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]phenyl]benzamide (CID 174709251) is 2-butyl-N-[2-methyl-3-[1-methyl-5-[(2-methylsulfonylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]phenyl]benzamide.
What is the SMILES notation for 2-butyl-N-[2-methyl-3-[1-methyl-5-[(2-methylsulfonylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]phenyl]benzamide?
The canonical SMILES for 2-butyl-N-[2-methyl-3-[1-methyl-5-[(2-methylsulfonylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]phenyl]benzamide is CCCCc1ccccc1C(=O)Nc1cccc(-c2cc(Nc3ccnc(S(C)(=O)=O)n3)c(=O)n(C)n2)c1C.
What is the InChIKey of 2-butyl-N-[2-methyl-3-[1-methyl-5-[(2-methylsulfonylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]phenyl]benzamide?
The InChIKey is JQNVUZKRGJTFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O4S/c1-5-6-10-19-11-7-8-12-21(19)26(35)31-22-14-9-13-20(18(22)2)23-17-24(27(36)34(3)33-23)30-25-15-16-29-28(32-25)39(4,37)38/h7-9,11-17H,5-6,10H2,1-4H3,(H,31,35)(H,29,30,32).
What are the key properties of 2-butyl-N-[2-methyl-3-[1-methyl-5-[(2-methylsulfonylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]phenyl]benzamide?
2-butyl-N-[2-methyl-3-[1-methyl-5-[(2-methylsulfonylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]phenyl]benzamide has a molecular weight of 546.65 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-[2-methyl-3-[1-methyl-5-[(2-methylsulfonylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]phenyl]benzamide is sourced from PubChem (CID 174709251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).