4-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]benzoyl]-3-tert-butylpiperazine-1-carboxylic acid

C21H26BrN5O4 — CID 174158927

IUPAC4-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]benzoyl]-3-tert-butylpiperazine-1-carboxylic acid
SMILESCn1cc(Br)nc(Nc2ccc(C(=O)N3CCN(C(=O)O)CC3C(C)(C)C)cc2)c1=O
InChIInChI=1S/C21H26BrN5O4/c1-21(2,3)15-11-26(20(30)31)9-10-27(15)18(28)13-5-7-14(8-6-13)23-17-19(29)25(4)12-16(22)24-17/h5-8,12,15H,9-11H2,1-4H3,(H,23,24)(H,30,31)
InChIKeyLAEVEHCTHAQHBV-UHFFFAOYSA-N
MW492.37 g/mol
LogP3.14
Rot. Bonds3

About 4-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]benzoyl]-3-tert-butylpiperazine-1-carboxylic acid

4-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]benzoyl]-3-tert-butylpiperazine-1-carboxylic acid (PubChem CID 174158927) has the molecular formula C21H26BrN5O4 and a molecular weight of 492.37 g/mol. Its IUPAC name is 4-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]benzoyl]-3-tert-butylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]benzoyl]-3-tert-butylpiperazine-1-carboxylic acid
PubChem CID174158927
Molecular FormulaC21H26BrN5O4
Molecular Weight492.37 g/mol
Exact Mass491.12
IUPAC Name4-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]benzoyl]-3-tert-butylpiperazine-1-carboxylic acid
SMILESCn1cc(Br)nc(Nc2ccc(C(=O)N3CCN(C(=O)O)CC3C(C)(C)C)cc2)c1=O
InChIInChI=1S/C21H26BrN5O4/c1-21(2,3)15-11-26(20(30)31)9-10-27(15)18(28)13-5-7-14(8-6-13)23-17-19(29)25(4)12-16(22)24-17/h5-8,12,15H,9-11H2,1-4H3,(H,23,24)(H,30,31)
InChIKeyLAEVEHCTHAQHBV-UHFFFAOYSA-N
XLogP3.14
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.37
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]benzoyl]-3-tert-butylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]benzoyl]-3-tert-butylpiperazine-1-carboxylic acid (CID 174158927) is 4-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]benzoyl]-3-tert-butylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]benzoyl]-3-tert-butylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]benzoyl]-3-tert-butylpiperazine-1-carboxylic acid is Cn1cc(Br)nc(Nc2ccc(C(=O)N3CCN(C(=O)O)CC3C(C)(C)C)cc2)c1=O.
What is the InChIKey of 4-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]benzoyl]-3-tert-butylpiperazine-1-carboxylic acid?
The InChIKey is LAEVEHCTHAQHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN5O4/c1-21(2,3)15-11-26(20(30)31)9-10-27(15)18(28)13-5-7-14(8-6-13)23-17-19(29)25(4)12-16(22)24-17/h5-8,12,15H,9-11H2,1-4H3,(H,23,24)(H,30,31).
What are the key properties of 4-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]benzoyl]-3-tert-butylpiperazine-1-carboxylic acid?
4-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]benzoyl]-3-tert-butylpiperazine-1-carboxylic acid has a molecular weight of 492.37 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]benzoyl]-3-tert-butylpiperazine-1-carboxylic acid is sourced from PubChem (CID 174158927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).