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

C33H37FN6O4S — CID 11852180

IUPAC4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
SMILESCn1cc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2F)nc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1=O
InChIInChI=1S/C33H37FN6O4S/c1-33(2,3)23-11-9-22(10-12-23)31(41)37-27-8-6-7-26(29(27)34)28-21-38(4)32(42)30(36-28)35-24-13-15-25(16-14-24)39-17-19-40(20-18-39)45(5,43)44/h6-16,21H,17-20H2,1-5H3,(H,35,36)(H,37,41)
InChIKeyMTRHRVCZCJGDCO-UHFFFAOYSA-N
MW632.76 g/mol
LogP4.96
Rot. Bonds7

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

4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide (PubChem CID 11852180) has the molecular formula C33H37FN6O4S and a molecular weight of 632.76 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
PubChem CID11852180
Molecular FormulaC33H37FN6O4S
Molecular Weight632.76 g/mol
Exact Mass632.26
IUPAC Name4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
SMILESCn1cc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2F)nc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1=O
InChIInChI=1S/C33H37FN6O4S/c1-33(2,3)23-11-9-22(10-12-23)31(41)37-27-8-6-7-26(29(27)34)28-21-38(4)32(42)30(36-28)35-24-13-15-25(16-14-24)39-17-19-40(20-18-39)45(5,43)44/h6-16,21H,17-20H2,1-5H3,(H,35,36)(H,37,41)
InChIKeyMTRHRVCZCJGDCO-UHFFFAOYSA-N
XLogP4.96
TPSA116.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.76
LogP ≤ 54.96
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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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide (CID 11852180) is 4-tert-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 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide is Cn1cc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2F)nc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1=O.
What is the InChIKey of 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide?
The InChIKey is MTRHRVCZCJGDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN6O4S/c1-33(2,3)23-11-9-22(10-12-23)31(41)37-27-8-6-7-26(29(27)34)28-21-38(4)32(42)30(36-28)35-24-13-15-25(16-14-24)39-17-19-40(20-18-39)45(5,43)44/h6-16,21H,17-20H2,1-5H3,(H,35,36)(H,37,41).
What are the key properties of 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide?
4-tert-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 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-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 11852180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).