2-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide

C33H37FN6O4S — CID 175258599

IUPAC2-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
SMILESCCCCc1ccccc1C(=O)Nc1cccc(-c2cn(C)c(=O)c(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)n2)c1F
InChIInChI=1S/C33H37FN6O4S/c1-4-5-9-23-10-6-7-11-26(23)32(41)37-28-13-8-12-27(30(28)34)29-22-38(2)33(42)31(36-29)35-24-14-16-25(17-15-24)39-18-20-40(21-19-39)45(3,43)44/h6-8,10-17,22H,4-5,9,18-21H2,1-3H3,(H,35,36)(H,37,41)
InChIKeyHJJUUKIQYAXMNM-UHFFFAOYSA-N
MW632.76 g/mol
LogP5.01
Rot. Bonds10

About 2-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide

2-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide (PubChem CID 175258599) has the molecular formula C33H37FN6O4S and a molecular weight of 632.76 g/mol. Its IUPAC name is 2-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
PubChem CID175258599
Molecular FormulaC33H37FN6O4S
Molecular Weight632.76 g/mol
Exact Mass632.26
IUPAC Name2-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
SMILESCCCCc1ccccc1C(=O)Nc1cccc(-c2cn(C)c(=O)c(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)n2)c1F
InChIInChI=1S/C33H37FN6O4S/c1-4-5-9-23-10-6-7-11-26(23)32(41)37-28-13-8-12-27(30(28)34)29-22-38(2)33(42)31(36-29)35-24-14-16-25(17-15-24)39-18-20-40(21-19-39)45(3,43)44/h6-8,10-17,22H,4-5,9,18-21H2,1-3H3,(H,35,36)(H,37,41)
InChIKeyHJJUUKIQYAXMNM-UHFFFAOYSA-N
XLogP5.01
TPSA116.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.76
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

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-[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
4-tert-butyl-N-[3-[6-[4-(4-ethylpiperazin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 66895894
4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(methylaminomethyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
CID 66895643
N-[3-[6-[4-(4-acetyl-1,4-diazepan-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
CID 11852370
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide
CID 1048483
4-tert-butyl-N-[2-fluoro-3-[6-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide
CID 66895282
2-fluoro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
CID 1087170

Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide?
The IUPAC name of 2-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide (CID 175258599) is 2-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide.
What is the SMILES notation for 2-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide?
The canonical SMILES for 2-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide is CCCCc1ccccc1C(=O)Nc1cccc(-c2cn(C)c(=O)c(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)n2)c1F.
What is the InChIKey of 2-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide?
The InChIKey is HJJUUKIQYAXMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN6O4S/c1-4-5-9-23-10-6-7-11-26(23)32(41)37-28-13-8-12-27(30(28)34)29-22-38(2)33(42)31(36-29)35-24-14-16-25(17-15-24)39-18-20-40(21-19-39)45(3,43)44/h6-8,10-17,22H,4-5,9,18-21H2,1-3H3,(H,35,36)(H,37,41).
What are the key properties of 2-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide?
2-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide has a molecular weight of 632.76 g/mol, XLogP of 5.01, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide is sourced from PubChem (CID 175258599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).