4-[2-[[(2-bromo-4-pyridinyl)amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylic acid

C21H23BrN6O2 — CID 175507913

IUPAC4-[2-[[(2-bromo-4-pyridinyl)amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2cc(C3CC3)cn3cc(CNc4ccnc(Br)c4)nc23)CC1
InChIInChI=1S/C21H23BrN6O2/c22-19-10-16(3-4-23-19)24-11-17-13-28-12-15(14-1-2-14)9-18(20(28)25-17)26-5-7-27(8-6-26)21(29)30/h3-4,9-10,12-14H,1-2,5-8,11H2,(H,23,24)(H,29,30)
InChIKeyLNUTXBSMQXPQLN-UHFFFAOYSA-N
MW471.36 g/mol
LogP3.78
Rot. Bonds5

About 4-[2-[[(2-bromo-4-pyridinyl)amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylic acid

4-[2-[[(2-bromo-4-pyridinyl)amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylic acid (PubChem CID 175507913) has the molecular formula C21H23BrN6O2 and a molecular weight of 471.36 g/mol. Its IUPAC name is 4-[2-[[(2-bromo-4-pyridinyl)amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[[(2-bromo-4-pyridinyl)amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylic acid
PubChem CID175507913
Molecular FormulaC21H23BrN6O2
Molecular Weight471.36 g/mol
Exact Mass470.11
IUPAC Name4-[2-[[(2-bromo-4-pyridinyl)amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2cc(C3CC3)cn3cc(CNc4ccnc(Br)c4)nc23)CC1
InChIInChI=1S/C21H23BrN6O2/c22-19-10-16(3-4-23-19)24-11-17-13-28-12-15(14-1-2-14)9-18(20(28)25-17)26-5-7-27(8-6-26)21(29)30/h3-4,9-10,12-14H,1-2,5-8,11H2,(H,23,24)(H,29,30)
InChIKeyLNUTXBSMQXPQLN-UHFFFAOYSA-N
XLogP3.78
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.36
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2-bromo-4-pyridinyl)amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[2-[[(2-bromo-4-pyridinyl)amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylic acid (CID 175507913) is 4-[2-[[(2-bromo-4-pyridinyl)amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[[(2-bromo-4-pyridinyl)amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-[[(2-bromo-4-pyridinyl)amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylic acid is O=C(O)N1CCN(c2cc(C3CC3)cn3cc(CNc4ccnc(Br)c4)nc23)CC1.
What is the InChIKey of 4-[2-[[(2-bromo-4-pyridinyl)amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylic acid?
The InChIKey is LNUTXBSMQXPQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN6O2/c22-19-10-16(3-4-23-19)24-11-17-13-28-12-15(14-1-2-14)9-18(20(28)25-17)26-5-7-27(8-6-26)21(29)30/h3-4,9-10,12-14H,1-2,5-8,11H2,(H,23,24)(H,29,30).
What are the key properties of 4-[2-[[(2-bromo-4-pyridinyl)amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylic acid?
4-[2-[[(2-bromo-4-pyridinyl)amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylic acid has a molecular weight of 471.36 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2-bromo-4-pyridinyl)amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175507913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).