lithium;2-(2-amino-5-pyridin-4-ylphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]ethanone;tert-butyl N-(2-amino-4-pyridin-4-ylphenyl)carbamate;tert-butyl N-[2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate;methyl 5-bromopyridine-2-carboxylate;methyl 5-(4-methylpiperazin-1-yl)pyridine-2-carboxylate;1-methylpiperazine;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylate

C102H126BrLiN22O12 — CID 158522027

About lithium;2-(2-amino-5-pyridin-4-ylphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]ethanone;tert-butyl N-(2-amino-4-pyridin-4-ylphenyl)carbamate;tert-butyl N-[2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate;methyl 5-bromopyridine-2-carboxylate;methyl 5-(4-methylpiperazin-1-yl)pyridine-2-carboxylate;1-methylpiperazine;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylate

lithium;2-(2-amino-5-pyridin-4-ylphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]ethanone;tert-butyl N-(2-amino-4-pyridin-4-ylphenyl)carbamate;tert-butyl N-[2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate;methyl 5-bromopyridine-2-carboxylate;methyl 5-(4-methylpiperazin-1-yl)pyridine-2-carboxylate;1-methylpiperazine;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylate (PubChem CID 158522027) has the molecular formula C102H126BrLiN22O12 and a molecular weight of 1939.12 g/mol. Its IUPAC name is lithium;2-(2-amino-5-pyridin-4-ylphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]ethanone;tert-butyl N-(2-amino-4-pyridin-4-ylphenyl)carbamate;tert-butyl N-[2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate;methyl 5-bromopyridine-2-carboxylate;methyl 5-(4-methylpiperazin-1-yl)pyridine-2-carboxylate;1-methylpiperazine;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylate.

Molecular Properties

• Compound Name: lithium;2-(2-amino-5-pyridin-4-ylphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]ethanone;tert-butyl N-(2-amino-4-pyridin-4-ylphenyl)carbamate;tert-butyl N-[2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate;methyl 5-bromopyridine-2-carboxylate;methyl 5-(4-methylpiperazin-1-yl)pyridine-2-carboxylate;1-methylpiperazine;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylate
• PubChem CID: 158522027
• Molecular Formula: C102H126BrLiN22O12
• Molecular Weight: 1939.12 g/mol
• Exact Mass: 1936.93
• IUPAC Name: lithium;2-(2-amino-5-pyridin-4-ylphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]ethanone;tert-butyl N-(2-amino-4-pyridin-4-ylphenyl)carbamate;tert-butyl N-[2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate;methyl 5-bromopyridine-2-carboxylate;methyl 5-(4-methylpiperazin-1-yl)pyridine-2-carboxylate;1-methylpiperazine;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)Nc1ccc(-c2ccncc2)cc1N.CN1CCN(c2ccc(C(=O)Cc3cc(-c4ccncc4)ccc3N)nc2)CC1.CN1CCN(c2ccc(C(=O)Cc3cc(-c4ccncc4)ccc3NC(=O)OC(C)(C)C)nc2)CC1.CN1CCN(c2ccc(C(=O)[O-])nc2)CC1.CN1CCNCC1.COC(=O)c1ccc(Br)cn1.COC(=O)c1ccc(N2CCN(C)CC2)cn1.[Li+]
• InChI: InChI=1S/C28H33N5O3.C23H25N5O.C16H19N3O2.C12H17N3O2.C11H15N3O2.C7H6BrNO2.C5H12N2.Li/c1-28(2,3)36-27(35)31-24-7-5-21(20-9-11-29-12-10-20)17-22(24)18-26(34)25-8-6-23(19-30-25)33-15-13-32(4)14-16-33;1-27-10-12-28(13-11-27)20-3-5-22(26-16-20)23(29)15-19-14-18(2-4-21(19)24)17-6-8-25-9-7-17;1-16(2,3)21-15(20)19-14-5-4-12(10-13(14)17)11-6-8-18-9-7-11;1-14-5-7-15(8-6-14)10-3-4-11(13-9-10)12(16)17-2;1-13-4-6-14(7-5-13)9-2-3-10(11(15)16)12-8-9;1-11-7(10)6-3-2-5(8)4-9-6;1-7-4-2-6-3-5-7;/h5-12,17,19H,13-16,18H2,1-4H3,(H,31,35);2-9,14,16H,10-13,15,24H2,1H3;4-10H,17H2,1-3H3,(H,19,20);3-4,9H,5-8H2,1-2H3;2-3,8H,4-7H2,1H3,(H,15,16);2-4H,1H3;6H,2-5H2,1H3;/q;;;;;;;+1/p-1
• InChIKey: HMIGLJCFVFYOEB-UHFFFAOYSA-M
• XLogP: 9.22
• TPSA: 399.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 18
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1939.12
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;2-(2-amino-5-pyridin-4-ylphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]ethanone;tert-butyl N-(2-amino-4-pyridin-4-ylphenyl)carbamate;tert-butyl N-[2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate;methyl 5-bromopyridine-2-carboxylate;methyl 5-(4-methylpiperazin-1-yl)pyridine-2-carboxylate;1-methylpiperazine;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylate?

The IUPAC name of lithium;2-(2-amino-5-pyridin-4-ylphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]ethanone;tert-butyl N-(2-amino-4-pyridin-4-ylphenyl)carbamate;tert-butyl N-[2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate;methyl 5-bromopyridine-2-carboxylate;methyl 5-(4-methylpiperazin-1-yl)pyridine-2-carboxylate;1-methylpiperazine;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylate (CID 158522027) is lithium;2-(2-amino-5-pyridin-4-ylphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]ethanone;tert-butyl N-(2-amino-4-pyridin-4-ylphenyl)carbamate;tert-butyl N-[2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate;methyl 5-bromopyridine-2-carboxylate;methyl 5-(4-methylpiperazin-1-yl)pyridine-2-carboxylate;1-methylpiperazine;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylate.

What is the SMILES notation for lithium;2-(2-amino-5-pyridin-4-ylphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]ethanone;tert-butyl N-(2-amino-4-pyridin-4-ylphenyl)carbamate;tert-butyl N-[2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate;methyl 5-bromopyridine-2-carboxylate;methyl 5-(4-methylpiperazin-1-yl)pyridine-2-carboxylate;1-methylpiperazine;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylate?

The canonical SMILES for lithium;2-(2-amino-5-pyridin-4-ylphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]ethanone;tert-butyl N-(2-amino-4-pyridin-4-ylphenyl)carbamate;tert-butyl N-[2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate;methyl 5-bromopyridine-2-carboxylate;methyl 5-(4-methylpiperazin-1-yl)pyridine-2-carboxylate;1-methylpiperazine;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylate is CC(C)(C)OC(=O)Nc1ccc(-c2ccncc2)cc1N.CN1CCN(c2ccc(C(=O)Cc3cc(-c4ccncc4)ccc3N)nc2)CC1.CN1CCN(c2ccc(C(=O)Cc3cc(-c4ccncc4)ccc3NC(=O)OC(C)(C)C)nc2)CC1.CN1CCN(c2ccc(C(=O)[O-])nc2)CC1.CN1CCNCC1.COC(=O)c1ccc(Br)cn1.COC(=O)c1ccc(N2CCN(C)CC2)cn1.[Li+].

What is the InChIKey of lithium;2-(2-amino-5-pyridin-4-ylphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]ethanone;tert-butyl N-(2-amino-4-pyridin-4-ylphenyl)carbamate;tert-butyl N-[2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate;methyl 5-bromopyridine-2-carboxylate;methyl 5-(4-methylpiperazin-1-yl)pyridine-2-carboxylate;1-methylpiperazine;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylate?

The InChIKey is HMIGLJCFVFYOEB-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H33N5O3.C23H25N5O.C16H19N3O2.C12H17N3O2.C11H15N3O2.C7H6BrNO2.C5H12N2.Li/c1-28(2,3)36-27(35)31-24-7-5-21(20-9-11-29-12-10-20)17-22(24)18-26(34)25-8-6-23(19-30-25)33-15-13-32(4)14-16-33;1-27-10-12-28(13-11-27)20-3-5-22(26-16-20)23(29)15-19-14-18(2-4-21(19)24)17-6-8-25-9-7-17;1-16(2,3)21-15(20)19-14-5-4-12(10-13(14)17)11-6-8-18-9-7-11;1-14-5-7-15(8-6-14)10-3-4-11(13-9-10)12(16)17-2;1-13-4-6-14(7-5-13)9-2-3-10(11(15)16)12-8-9;1-11-7(10)6-3-2-5(8)4-9-6;1-7-4-2-6-3-5-7;/h5-12,17,19H,13-16,18H2,1-4H3,(H,31,35);2-9,14,16H,10-13,15,24H2,1H3;4-10H,17H2,1-3H3,(H,19,20);3-4,9H,5-8H2,1-2H3;2-3,8H,4-7H2,1H3,(H,15,16);2-4H,1H3;6H,2-5H2,1H3;/q;;;;;;;+1/p-1.

What are the key properties of lithium;2-(2-amino-5-pyridin-4-ylphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]ethanone;tert-butyl N-(2-amino-4-pyridin-4-ylphenyl)carbamate;tert-butyl N-[2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate;methyl 5-bromopyridine-2-carboxylate;methyl 5-(4-methylpiperazin-1-yl)pyridine-2-carboxylate;1-methylpiperazine;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylate?

lithium;2-(2-amino-5-pyridin-4-ylphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]ethanone;tert-butyl N-(2-amino-4-pyridin-4-ylphenyl)carbamate;tert-butyl N-[2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate;methyl 5-bromopyridine-2-carboxylate;methyl 5-(4-methylpiperazin-1-yl)pyridine-2-carboxylate;1-methylpiperazine;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylate has a molecular weight of 1939.12 g/mol, XLogP of 9.22, 18 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-(2-amino-5-pyridin-4-ylphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]ethanone;tert-butyl N-(2-amino-4-pyridin-4-ylphenyl)carbamate;tert-butyl N-[2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate;methyl 5-bromopyridine-2-carboxylate;methyl 5-(4-methylpiperazin-1-yl)pyridine-2-carboxylate;1-methylpiperazine;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylate is sourced from PubChem (CID 158522027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).