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

C25H31BrN6O2 — CID 175507728

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

4-[2-[[(2-bromo-4-pyridinyl)amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-2-tert-butylpiperazine-1-carboxylic acid (PubChem CID 175507728) has the molecular formula C25H31BrN6O2 and a molecular weight of 527.47 g/mol. Its IUPAC name is 4-[2-[[(2-bromo-4-pyridinyl)amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-2-tert-butylpiperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[[(2-bromo-4-pyridinyl)amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-2-tert-butylpiperazine-1-carboxylic acid
• PubChem CID: 175507728
• Molecular Formula: C25H31BrN6O2
• Molecular Weight: 527.47 g/mol
• Exact Mass: 526.17
• IUPAC Name: 4-[2-[[(2-bromo-4-pyridinyl)amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-2-tert-butylpiperazine-1-carboxylic acid
• SMILES: CC(C)(C)C1CN(c2cc(C3CC3)cn3cc(CNc4ccnc(Br)c4)nc23)CCN1C(=O)O
• InChI: InChI=1S/C25H31BrN6O2/c1-25(2,3)21-15-30(8-9-32(21)24(33)34)20-10-17(16-4-5-16)13-31-14-19(29-23(20)31)12-28-18-6-7-27-22(26)11-18/h6-7,10-11,13-14,16,21H,4-5,8-9,12,15H2,1-3H3,(H,27,28)(H,33,34)
• InChIKey: JRRICRQXVJEWCS-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 86.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.47
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

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]-2-tert-butylpiperazine-1-carboxylic acid?

The IUPAC name of 4-[2-[[(2-bromo-4-pyridinyl)amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-2-tert-butylpiperazine-1-carboxylic acid (CID 175507728) is 4-[2-[[(2-bromo-4-pyridinyl)amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-2-tert-butylpiperazine-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]-2-tert-butylpiperazine-1-carboxylic acid?

The canonical SMILES for 4-[2-[[(2-bromo-4-pyridinyl)amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-2-tert-butylpiperazine-1-carboxylic acid is CC(C)(C)C1CN(c2cc(C3CC3)cn3cc(CNc4ccnc(Br)c4)nc23)CCN1C(=O)O.

What is the InChIKey of 4-[2-[[(2-bromo-4-pyridinyl)amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-2-tert-butylpiperazine-1-carboxylic acid?

The InChIKey is JRRICRQXVJEWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN6O2/c1-25(2,3)21-15-30(8-9-32(21)24(33)34)20-10-17(16-4-5-16)13-31-14-19(29-23(20)31)12-28-18-6-7-27-22(26)11-18/h6-7,10-11,13-14,16,21H,4-5,8-9,12,15H2,1-3H3,(H,27,28)(H,33,34).

What are the key properties of 4-[2-[[(2-bromo-4-pyridinyl)amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-2-tert-butylpiperazine-1-carboxylic acid?

4-[2-[[(2-bromo-4-pyridinyl)amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-2-tert-butylpiperazine-1-carboxylic acid has a molecular weight of 527.47 g/mol, XLogP of 5.20, 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]-2-tert-butylpiperazine-1-carboxylic acid is sourced from PubChem (CID 175507728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).