N-[3-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide

C34H37FN6O3 — CID 66895197

IUPACN-[3-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide
SMILESCC(=O)N1CCN(c2ccc(Nc3nc(-c4cccc(NC(=O)c5ccc(C(C)(C)C)cc5)c4F)cn(C)c3=O)cc2)CC1
InChIInChI=1S/C34H37FN6O3/c1-22(42)40-17-19-41(20-18-40)26-15-13-25(14-16-26)36-31-33(44)39(5)21-29(37-31)27-7-6-8-28(30(27)35)38-32(43)23-9-11-24(12-10-23)34(2,3)4/h6-16,21H,17-20H2,1-5H3,(H,36,37)(H,38,43)
InChIKeyXFQJCXVDQXKIPZ-UHFFFAOYSA-N
MW596.71 g/mol
LogP5.55
Rot. Bonds6

About N-[3-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide

N-[3-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide (PubChem CID 66895197) has the molecular formula C34H37FN6O3 and a molecular weight of 596.71 g/mol. Its IUPAC name is N-[3-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[3-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide
PubChem CID66895197
Molecular FormulaC34H37FN6O3
Molecular Weight596.71 g/mol
Exact Mass596.29
IUPAC NameN-[3-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide
SMILESCC(=O)N1CCN(c2ccc(Nc3nc(-c4cccc(NC(=O)c5ccc(C(C)(C)C)cc5)c4F)cn(C)c3=O)cc2)CC1
InChIInChI=1S/C34H37FN6O3/c1-22(42)40-17-19-41(20-18-40)26-15-13-25(14-16-26)36-31-33(44)39(5)21-29(37-31)27-7-6-8-28(30(27)35)38-32(43)23-9-11-24(12-10-23)34(2,3)4/h6-16,21H,17-20H2,1-5H3,(H,36,37)(H,38,43)
InChIKeyXFQJCXVDQXKIPZ-UHFFFAOYSA-N
XLogP5.55
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.71
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide?
The IUPAC name of N-[3-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide (CID 66895197) is N-[3-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[3-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[3-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide is CC(=O)N1CCN(c2ccc(Nc3nc(-c4cccc(NC(=O)c5ccc(C(C)(C)C)cc5)c4F)cn(C)c3=O)cc2)CC1.
What is the InChIKey of N-[3-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide?
The InChIKey is XFQJCXVDQXKIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN6O3/c1-22(42)40-17-19-41(20-18-40)26-15-13-25(14-16-26)36-31-33(44)39(5)21-29(37-31)27-7-6-8-28(30(27)35)38-32(43)23-9-11-24(12-10-23)34(2,3)4/h6-16,21H,17-20H2,1-5H3,(H,36,37)(H,38,43).
What are the key properties of N-[3-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide?
N-[3-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide has a molecular weight of 596.71 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide is sourced from PubChem (CID 66895197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).