2-[[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-piperazin-1-ylbenzoic acid

C21H25BrN4O5 — CID 122622747

IUPAC2-[[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-piperazin-1-ylbenzoic acid
SMILESCC(C)(C)OC(=O)Nc1cc(Oc2cc(N3CCNCC3)ccc2C(=O)O)c(Br)cn1
InChIInChI=1S/C21H25BrN4O5/c1-21(2,3)31-20(29)25-18-11-17(15(22)12-24-18)30-16-10-13(4-5-14(16)19(27)28)26-8-6-23-7-9-26/h4-5,10-12,23H,6-9H2,1-3H3,(H,27,28)(H,24,25,29)
InChIKeyBGBYRKLWYHGVGF-UHFFFAOYSA-N
MW493.36 g/mol
LogP4.09
Rot. Bonds5

About 2-[[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-piperazin-1-ylbenzoic acid

2-[[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-piperazin-1-ylbenzoic acid (PubChem CID 122622747) has the molecular formula C21H25BrN4O5 and a molecular weight of 493.36 g/mol. Its IUPAC name is 2-[[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-piperazin-1-ylbenzoic acid.

Molecular Properties

Compound Name2-[[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-piperazin-1-ylbenzoic acid
PubChem CID122622747
Molecular FormulaC21H25BrN4O5
Molecular Weight493.36 g/mol
Exact Mass492.10
IUPAC Name2-[[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-piperazin-1-ylbenzoic acid
SMILESCC(C)(C)OC(=O)Nc1cc(Oc2cc(N3CCNCC3)ccc2C(=O)O)c(Br)cn1
InChIInChI=1S/C21H25BrN4O5/c1-21(2,3)31-20(29)25-18-11-17(15(22)12-24-18)30-16-10-13(4-5-14(16)19(27)28)26-8-6-23-7-9-26/h4-5,10-12,23H,6-9H2,1-3H3,(H,27,28)(H,24,25,29)
InChIKeyBGBYRKLWYHGVGF-UHFFFAOYSA-N
XLogP4.09
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.36
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-piperazin-1-ylbenzoic acid with MolForge

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Related Compounds

2-methoxy-4-piperazin-1-ylbenzoic acid
CID 84699390
methyl 2-[[6-(2,2-difluoroethylamino)-3-pyridinyl]oxy]-4-piperazin-1-ylbenzoate
CID 87316511
5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylic acid
CID 137407913
tert-butyl N-(2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)carbamate
CID 170899240
tert-butyl N-[6-(4-phenylpiperazin-1-yl)pyridazin-3-yl]carbamate
CID 113043128
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]carbamate
CID 11012344
tert-butyl N-[5-(4-bromo-3-methylanilino)-2-pyridinyl]carbamate
CID 113036118
5-bromo-2-methyl-N-(5-piperazin-1-yl-2-pyridinyl)benzamide
CID 119494211
tert-butyl 4-bromo-2-piperazin-1-ylbenzoate
CID 101495798
4-bromo-1-chloro-2-methoxybenzene;tert-butyl 4-(4-chloro-3-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(4-chloro-3-methoxyphenyl)piperazine;methane
CID 157064417
methyl 2-(3-chlorophenoxy)-4-piperazin-1-ylbenzoate
CID 67226117
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[5-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]oxy]benzoic acid
CID 67226196

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-piperazin-1-ylbenzoic acid?
The IUPAC name of 2-[[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-piperazin-1-ylbenzoic acid (CID 122622747) is 2-[[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-piperazin-1-ylbenzoic acid.
What is the SMILES notation for 2-[[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-piperazin-1-ylbenzoic acid?
The canonical SMILES for 2-[[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-piperazin-1-ylbenzoic acid is CC(C)(C)OC(=O)Nc1cc(Oc2cc(N3CCNCC3)ccc2C(=O)O)c(Br)cn1.
What is the InChIKey of 2-[[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-piperazin-1-ylbenzoic acid?
The InChIKey is BGBYRKLWYHGVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O5/c1-21(2,3)31-20(29)25-18-11-17(15(22)12-24-18)30-16-10-13(4-5-14(16)19(27)28)26-8-6-23-7-9-26/h4-5,10-12,23H,6-9H2,1-3H3,(H,27,28)(H,24,25,29).
What are the key properties of 2-[[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-piperazin-1-ylbenzoic acid?
2-[[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-piperazin-1-ylbenzoic acid has a molecular weight of 493.36 g/mol, XLogP of 4.09, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-piperazin-1-ylbenzoic acid is sourced from PubChem (CID 122622747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).