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

C34H37FN6O3 — CID 58729017

IUPAC4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
SMILESCN1CCN(C(=O)c2ccc(Nc3nc(-c4cccc(NC(=O)c5ccc(C(C)(C)C)cc5)c4F)cn(C)c3=O)cc2)CC1
InChIInChI=1S/C34H37FN6O3/c1-34(2,3)24-13-9-22(10-14-24)31(42)38-27-8-6-7-26(29(27)35)28-21-40(5)33(44)30(37-28)36-25-15-11-23(12-16-25)32(43)41-19-17-39(4)18-20-41/h6-16,21H,17-20H2,1-5H3,(H,36,37)(H,38,42)
InChIKeyOXFVHYWBXSTAIM-UHFFFAOYSA-N
MW596.71 g/mol
LogP5.27
Rot. Bonds6

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

4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide (PubChem CID 58729017) has the molecular formula C34H37FN6O3 and a molecular weight of 596.71 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
PubChem CID58729017
Molecular FormulaC34H37FN6O3
Molecular Weight596.71 g/mol
Exact Mass596.29
IUPAC Name4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
SMILESCN1CCN(C(=O)c2ccc(Nc3nc(-c4cccc(NC(=O)c5ccc(C(C)(C)C)cc5)c4F)cn(C)c3=O)cc2)CC1
InChIInChI=1S/C34H37FN6O3/c1-34(2,3)24-13-9-22(10-14-24)31(42)38-27-8-6-7-26(29(27)35)28-21-40(5)33(44)30(37-28)36-25-15-11-23(12-16-25)32(43)41-19-17-39(4)18-20-41/h6-16,21H,17-20H2,1-5H3,(H,36,37)(H,38,42)
InChIKeyOXFVHYWBXSTAIM-UHFFFAOYSA-N
XLogP5.27
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 ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide (CID 58729017) is 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)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-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide is CN1CCN(C(=O)c2ccc(Nc3nc(-c4cccc(NC(=O)c5ccc(C(C)(C)C)cc5)c4F)cn(C)c3=O)cc2)CC1.
What is the InChIKey of 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide?
The InChIKey is OXFVHYWBXSTAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN6O3/c1-34(2,3)24-13-9-22(10-14-24)31(42)38-27-8-6-7-26(29(27)35)28-21-40(5)33(44)30(37-28)36-25-15-11-23(12-16-25)32(43)41-19-17-39(4)18-20-41/h6-16,21H,17-20H2,1-5H3,(H,36,37)(H,38,42).
What are the key properties of 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide?
4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide has a molecular weight of 596.71 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide is sourced from PubChem (CID 58729017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).