2-butyl-N-[3-[5-[[2-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-methylphenyl]benzamide

C31H35N7O3 — CID 150665501

IUPAC2-butyl-N-[3-[5-[[2-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-methylphenyl]benzamide
SMILESCCCCc1ccccc1C(=O)Nc1cccc(-c2cc(Nc3ccnc(N4CCC(O)C4)n3)c(=O)n(C)n2)c1C
InChIInChI=1S/C31H35N7O3/c1-4-5-9-21-10-6-7-11-24(21)29(40)34-25-13-8-12-23(20(25)2)26-18-27(30(41)37(3)36-26)33-28-14-16-32-31(35-28)38-17-15-22(39)19-38/h6-8,10-14,16,18,22,39H,4-5,9,15,17,19H2,1-3H3,(H,34,40)(H,32,33,35)
InChIKeyJEUAMMAZUDJMJM-UHFFFAOYSA-N
MW553.67 g/mol
LogP4.46
Rot. Bonds9

About 2-butyl-N-[3-[5-[[2-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-methylphenyl]benzamide

2-butyl-N-[3-[5-[[2-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-methylphenyl]benzamide (PubChem CID 150665501) has the molecular formula C31H35N7O3 and a molecular weight of 553.67 g/mol. Its IUPAC name is 2-butyl-N-[3-[5-[[2-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-methylphenyl]benzamide.

Molecular Properties

Compound Name2-butyl-N-[3-[5-[[2-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-methylphenyl]benzamide
PubChem CID150665501
Molecular FormulaC31H35N7O3
Molecular Weight553.67 g/mol
Exact Mass553.28
IUPAC Name2-butyl-N-[3-[5-[[2-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-methylphenyl]benzamide
SMILESCCCCc1ccccc1C(=O)Nc1cccc(-c2cc(Nc3ccnc(N4CCC(O)C4)n3)c(=O)n(C)n2)c1C
InChIInChI=1S/C31H35N7O3/c1-4-5-9-21-10-6-7-11-24(21)29(40)34-25-13-8-12-23(20(25)2)26-18-27(30(41)37(3)36-26)33-28-14-16-32-31(35-28)38-17-15-22(39)19-38/h6-8,10-14,16,18,22,39H,4-5,9,15,17,19H2,1-3H3,(H,34,40)(H,32,33,35)
InChIKeyJEUAMMAZUDJMJM-UHFFFAOYSA-N
XLogP4.46
TPSA125.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.67
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-butyl-N-[2-methyl-3-[1-methyl-5-[(2-methylsulfonylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]phenyl]benzamide
CID 174709251
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-[3-[6-[(1-hydroxy-4-pyridinylidene)amino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 174549002
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-[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-[6-[3-[[cyanomethyl(methyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 174549019
2-butyl-N-[3-[8-[4-(N,N'-dimethylcarbamimidoyl)anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]benzamide
CID 118071911
ethyl 4-[4-(2,3-dimethylanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898002
N-[1-[4-(2-fluoroanilino)pyrimidin-2-yl]piperidin-4-yl]-2-methylbenzamide
CID 134796384
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-[2-fluoro-3-[6-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide
CID 174563969

Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-[3-[5-[[2-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-methylphenyl]benzamide?
The IUPAC name of 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) is 2-butyl-N-[3-[5-[[2-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-methylphenyl]benzamide.
What is the SMILES notation for 2-butyl-N-[3-[5-[[2-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-methylphenyl]benzamide?
The canonical SMILES for 2-butyl-N-[3-[5-[[2-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-methylphenyl]benzamide is CCCCc1ccccc1C(=O)Nc1cccc(-c2cc(Nc3ccnc(N4CCC(O)C4)n3)c(=O)n(C)n2)c1C.
What is the InChIKey of 2-butyl-N-[3-[5-[[2-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-methylphenyl]benzamide?
The InChIKey is JEUAMMAZUDJMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O3/c1-4-5-9-21-10-6-7-11-24(21)29(40)34-25-13-8-12-23(20(25)2)26-18-27(30(41)37(3)36-26)33-28-14-16-32-31(35-28)38-17-15-22(39)19-38/h6-8,10-14,16,18,22,39H,4-5,9,15,17,19H2,1-3H3,(H,34,40)(H,32,33,35).
What are the key properties of 2-butyl-N-[3-[5-[[2-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-methylphenyl]benzamide?
2-butyl-N-[3-[5-[[2-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-methylphenyl]benzamide has a molecular weight of 553.67 g/mol, XLogP of 4.46, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-[3-[5-[[2-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-methylphenyl]benzamide is sourced from PubChem (CID 150665501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).