[4-[(2-amino-4-pyridinyl)amino]phenyl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone;2,4-dibromopyridine;methane;methyl 4-aminobenzoate;methyl 4-[(2-bromo-4-pyridinyl)amino]benzoate

C57H61Br3N12O5 — CID 161143572

About [4-[(2-amino-4-pyridinyl)amino]phenyl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone;2,4-dibromopyridine;methane;methyl 4-aminobenzoate;methyl 4-[(2-bromo-4-pyridinyl)amino]benzoate

[4-[(2-amino-4-pyridinyl)amino]phenyl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone;2,4-dibromopyridine;methane;methyl 4-aminobenzoate;methyl 4-[(2-bromo-4-pyridinyl)amino]benzoate (PubChem CID 161143572) has the molecular formula C57H61Br3N12O5 and a molecular weight of 1233.91 g/mol. Its IUPAC name is [4-[(2-amino-4-pyridinyl)amino]phenyl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone;2,4-dibromopyridine;methane;methyl 4-aminobenzoate;methyl 4-[(2-bromo-4-pyridinyl)amino]benzoate.

Molecular Properties

• Compound Name: [4-[(2-amino-4-pyridinyl)amino]phenyl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone;2,4-dibromopyridine;methane;methyl 4-aminobenzoate;methyl 4-[(2-bromo-4-pyridinyl)amino]benzoate
• PubChem CID: 161143572
• Molecular Formula: C57H61Br3N12O5
• Molecular Weight: 1233.91 g/mol
• Exact Mass: 1230.24
• IUPAC Name: [4-[(2-amino-4-pyridinyl)amino]phenyl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone;2,4-dibromopyridine;methane;methyl 4-aminobenzoate;methyl 4-[(2-bromo-4-pyridinyl)amino]benzoate
• SMILES: Brc1ccnc(Br)c1.C.C.C.COC(=O)c1ccc(N)cc1.COC(=O)c1ccc(Nc2ccnc(Br)c2)cc1.Nc1cc(Nc2ccc(C(=O)N3CCC(n4c(-c5ccccn5)nc5cccnc54)CC3)cc2)ccn1
• InChI: InChI=1S/C28H26N8O.C13H11BrN2O2.C8H9NO2.C5H3Br2N.3CH4/c29-25-18-21(10-15-31-25)33-20-8-6-19(7-9-20)28(37)35-16-11-22(12-17-35)36-26-24(5-3-14-32-26)34-27(36)23-4-1-2-13-30-23;1-18-13(17)9-2-4-10(5-3-9)16-11-6-7-15-12(14)8-11;1-11-8(10)6-2-4-7(9)5-3-6;6-4-1-2-8-5(7)3-4;;;/h1-10,13-15,18,22H,11-12,16-17H2,(H3,29,31,33);2-8H,1H3,(H,15,16);2-5H,9H2,1H3;1-3H;3*1H4
• InChIKey: UNTMXWYYDXKDBR-UHFFFAOYSA-N
• XLogP: 13.64
• TPSA: 231.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1233.91
LogP ≤ 5	13.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2-amino-4-pyridinyl)amino]phenyl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone;2,4-dibromopyridine;methane;methyl 4-aminobenzoate;methyl 4-[(2-bromo-4-pyridinyl)amino]benzoate?

The IUPAC name of [4-[(2-amino-4-pyridinyl)amino]phenyl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone;2,4-dibromopyridine;methane;methyl 4-aminobenzoate;methyl 4-[(2-bromo-4-pyridinyl)amino]benzoate (CID 161143572) is [4-[(2-amino-4-pyridinyl)amino]phenyl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone;2,4-dibromopyridine;methane;methyl 4-aminobenzoate;methyl 4-[(2-bromo-4-pyridinyl)amino]benzoate.

What is the SMILES notation for [4-[(2-amino-4-pyridinyl)amino]phenyl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone;2,4-dibromopyridine;methane;methyl 4-aminobenzoate;methyl 4-[(2-bromo-4-pyridinyl)amino]benzoate?

The canonical SMILES for [4-[(2-amino-4-pyridinyl)amino]phenyl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone;2,4-dibromopyridine;methane;methyl 4-aminobenzoate;methyl 4-[(2-bromo-4-pyridinyl)amino]benzoate is Brc1ccnc(Br)c1.C.C.C.COC(=O)c1ccc(N)cc1.COC(=O)c1ccc(Nc2ccnc(Br)c2)cc1.Nc1cc(Nc2ccc(C(=O)N3CCC(n4c(-c5ccccn5)nc5cccnc54)CC3)cc2)ccn1.

What is the InChIKey of [4-[(2-amino-4-pyridinyl)amino]phenyl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone;2,4-dibromopyridine;methane;methyl 4-aminobenzoate;methyl 4-[(2-bromo-4-pyridinyl)amino]benzoate?

The InChIKey is UNTMXWYYDXKDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O.C13H11BrN2O2.C8H9NO2.C5H3Br2N.3CH4/c29-25-18-21(10-15-31-25)33-20-8-6-19(7-9-20)28(37)35-16-11-22(12-17-35)36-26-24(5-3-14-32-26)34-27(36)23-4-1-2-13-30-23;1-18-13(17)9-2-4-10(5-3-9)16-11-6-7-15-12(14)8-11;1-11-8(10)6-2-4-7(9)5-3-6;6-4-1-2-8-5(7)3-4;;;/h1-10,13-15,18,22H,11-12,16-17H2,(H3,29,31,33);2-8H,1H3,(H,15,16);2-5H,9H2,1H3;1-3H;3*1H4.

What are the key properties of [4-[(2-amino-4-pyridinyl)amino]phenyl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone;2,4-dibromopyridine;methane;methyl 4-aminobenzoate;methyl 4-[(2-bromo-4-pyridinyl)amino]benzoate?

[4-[(2-amino-4-pyridinyl)amino]phenyl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone;2,4-dibromopyridine;methane;methyl 4-aminobenzoate;methyl 4-[(2-bromo-4-pyridinyl)amino]benzoate has a molecular weight of 1233.91 g/mol, XLogP of 13.64, 9 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2-amino-4-pyridinyl)amino]phenyl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone;2,4-dibromopyridine;methane;methyl 4-aminobenzoate;methyl 4-[(2-bromo-4-pyridinyl)amino]benzoate is sourced from PubChem (CID 161143572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).