2-butyl-N-[3-[6-[3-[[cyanomethyl(methyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide

C33H36N6O2 — CID 174549019

IUPAC2-butyl-N-[3-[6-[3-[[cyanomethyl(methyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
SMILESCCCCc1ccccc1C(=O)Nc1cccc(-c2cn(C)c(=O)c(Nc3cccc(CN(C)CC#N)c3)n2)c1C
InChIInChI=1S/C33H36N6O2/c1-5-6-12-25-13-7-8-15-28(25)32(40)37-29-17-10-16-27(23(29)2)30-22-39(4)33(41)31(36-30)35-26-14-9-11-24(20-26)21-38(3)19-18-34/h7-11,13-17,20,22H,5-6,12,19,21H2,1-4H3,(H,35,36)(H,37,40)
InChIKeyNKDMAIOOVDHRRL-UHFFFAOYSA-N
MW548.69 g/mol
LogP6.05
Rot. Bonds11

About 2-butyl-N-[3-[6-[3-[[cyanomethyl(methyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide

2-butyl-N-[3-[6-[3-[[cyanomethyl(methyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (PubChem CID 174549019) has the molecular formula C33H36N6O2 and a molecular weight of 548.69 g/mol. Its IUPAC name is 2-butyl-N-[3-[6-[3-[[cyanomethyl(methyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.

Molecular Properties

Compound Name2-butyl-N-[3-[6-[3-[[cyanomethyl(methyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
PubChem CID174549019
Molecular FormulaC33H36N6O2
Molecular Weight548.69 g/mol
Exact Mass548.29
IUPAC Name2-butyl-N-[3-[6-[3-[[cyanomethyl(methyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
SMILESCCCCc1ccccc1C(=O)Nc1cccc(-c2cn(C)c(=O)c(Nc3cccc(CN(C)CC#N)c3)n2)c1C
InChIInChI=1S/C33H36N6O2/c1-5-6-12-25-13-7-8-15-28(25)32(40)37-29-17-10-16-27(23(29)2)30-22-39(4)33(41)31(36-30)35-26-14-9-11-24(20-26)21-38(3)19-18-34/h7-11,13-17,20,22H,5-6,12,19,21H2,1-4H3,(H,35,36)(H,37,40)
InChIKeyNKDMAIOOVDHRRL-UHFFFAOYSA-N
XLogP6.05
TPSA103.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-[3-[6-[3-[[cyanomethyl(methyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The IUPAC name of 2-butyl-N-[3-[6-[3-[[cyanomethyl(methyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (CID 174549019) is 2-butyl-N-[3-[6-[3-[[cyanomethyl(methyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.
What is the SMILES notation for 2-butyl-N-[3-[6-[3-[[cyanomethyl(methyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The canonical SMILES for 2-butyl-N-[3-[6-[3-[[cyanomethyl(methyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide is CCCCc1ccccc1C(=O)Nc1cccc(-c2cn(C)c(=O)c(Nc3cccc(CN(C)CC#N)c3)n2)c1C.
What is the InChIKey of 2-butyl-N-[3-[6-[3-[[cyanomethyl(methyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The InChIKey is NKDMAIOOVDHRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O2/c1-5-6-12-25-13-7-8-15-28(25)32(40)37-29-17-10-16-27(23(29)2)30-22-39(4)33(41)31(36-30)35-26-14-9-11-24(20-26)21-38(3)19-18-34/h7-11,13-17,20,22H,5-6,12,19,21H2,1-4H3,(H,35,36)(H,37,40).
What are the key properties of 2-butyl-N-[3-[6-[3-[[cyanomethyl(methyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
2-butyl-N-[3-[6-[3-[[cyanomethyl(methyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide has a molecular weight of 548.69 g/mol, XLogP of 6.05, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-[3-[6-[3-[[cyanomethyl(methyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide is sourced from PubChem (CID 174549019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).