2-butyl-N-[3-[8-[4-(N,N'-dimethylcarbamimidoyl)anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]benzamide

C33H35N7O — CID 118071911

IUPAC2-butyl-N-[3-[8-[4-(N,N'-dimethylcarbamimidoyl)anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]benzamide
SMILESCCCCc1ccccc1C(=O)Nc1cccc(-c2cn3ccnc3c(Nc3ccc(/C(=N/C)NC)cc3)n2)c1C
InChIInChI=1S/C33H35N7O/c1-5-6-10-23-11-7-8-12-27(23)33(41)39-28-14-9-13-26(22(28)2)29-21-40-20-19-36-32(40)31(38-29)37-25-17-15-24(16-18-25)30(34-3)35-4/h7-9,11-21H,5-6,10H2,1-4H3,(H,34,35)(H,37,38)(H,39,41)
InChIKeyHYDUPXMZXVZRFT-UHFFFAOYSA-N
MW545.69 g/mol
LogP6.64
Rot. Bonds9

About 2-butyl-N-[3-[8-[4-(N,N'-dimethylcarbamimidoyl)anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]benzamide

2-butyl-N-[3-[8-[4-(N,N'-dimethylcarbamimidoyl)anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]benzamide (PubChem CID 118071911) has the molecular formula C33H35N7O and a molecular weight of 545.69 g/mol. Its IUPAC name is 2-butyl-N-[3-[8-[4-(N,N'-dimethylcarbamimidoyl)anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]benzamide.

Molecular Properties

Compound Name2-butyl-N-[3-[8-[4-(N,N'-dimethylcarbamimidoyl)anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]benzamide
PubChem CID118071911
Molecular FormulaC33H35N7O
Molecular Weight545.69 g/mol
Exact Mass545.29
IUPAC Name2-butyl-N-[3-[8-[4-(N,N'-dimethylcarbamimidoyl)anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]benzamide
SMILESCCCCc1ccccc1C(=O)Nc1cccc(-c2cn3ccnc3c(Nc3ccc(/C(=N/C)NC)cc3)n2)c1C
InChIInChI=1S/C33H35N7O/c1-5-6-10-23-11-7-8-12-27(23)33(41)39-28-14-9-13-26(22(28)2)29-21-40-20-19-36-32(40)31(38-29)37-25-17-15-24(16-18-25)30(34-3)35-4/h7-9,11-21H,5-6,10H2,1-4H3,(H,34,35)(H,37,38)(H,39,41)
InChIKeyHYDUPXMZXVZRFT-UHFFFAOYSA-N
XLogP6.64
TPSA95.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.69
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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
4-tert-butyl-N-[2-methyl-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide
CID 11714059
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-[6-[(1-hydroxy-4-pyridinylidene)amino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 174549002
N-[2-methyl-3-[8-[4-(morpholin-4-ylmethyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]pyridine-3-carboxamide
CID 68933186
(4Z)-4-[(Z)-but-2-enylidene]-5-methylidene-N-[2-methyl-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-1H-pyrrole-3-carboxamide
CID 143229964
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-[2-fluoro-3-[6-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide
CID 174563969
2-butyl-N-[2-methyl-3-[1-methyl-5-[(2-methylsulfonylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]phenyl]benzamide
CID 174709251
N-[3-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)-4-methylphenyl]-4-tert-butylbenzamide
CID 141149040

Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-[3-[8-[4-(N,N'-dimethylcarbamimidoyl)anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]benzamide?
The IUPAC name of 2-butyl-N-[3-[8-[4-(N,N'-dimethylcarbamimidoyl)anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]benzamide (CID 118071911) is 2-butyl-N-[3-[8-[4-(N,N'-dimethylcarbamimidoyl)anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]benzamide.
What is the SMILES notation for 2-butyl-N-[3-[8-[4-(N,N'-dimethylcarbamimidoyl)anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]benzamide?
The canonical SMILES for 2-butyl-N-[3-[8-[4-(N,N'-dimethylcarbamimidoyl)anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]benzamide is CCCCc1ccccc1C(=O)Nc1cccc(-c2cn3ccnc3c(Nc3ccc(/C(=N/C)NC)cc3)n2)c1C.
What is the InChIKey of 2-butyl-N-[3-[8-[4-(N,N'-dimethylcarbamimidoyl)anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]benzamide?
The InChIKey is HYDUPXMZXVZRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N7O/c1-5-6-10-23-11-7-8-12-27(23)33(41)39-28-14-9-13-26(22(28)2)29-21-40-20-19-36-32(40)31(38-29)37-25-17-15-24(16-18-25)30(34-3)35-4/h7-9,11-21H,5-6,10H2,1-4H3,(H,34,35)(H,37,38)(H,39,41).
What are the key properties of 2-butyl-N-[3-[8-[4-(N,N'-dimethylcarbamimidoyl)anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]benzamide?
2-butyl-N-[3-[8-[4-(N,N'-dimethylcarbamimidoyl)anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]benzamide has a molecular weight of 545.69 g/mol, XLogP of 6.64, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-[3-[8-[4-(N,N'-dimethylcarbamimidoyl)anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]benzamide is sourced from PubChem (CID 118071911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).