2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]ethanone;tert-butyl N-[2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid

C60H71N11O6S2 — CID 159440434

About 2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]ethanone;tert-butyl N-[2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid

2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]ethanone;tert-butyl N-[2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid (PubChem CID 159440434) has the molecular formula C60H71N11O6S2 and a molecular weight of 1106.43 g/mol. Its IUPAC name is 2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]ethanone;tert-butyl N-[2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]ethanone;tert-butyl N-[2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid
• PubChem CID: 159440434
• Molecular Formula: C60H71N11O6S2
• Molecular Weight: 1106.43 g/mol
• Exact Mass: 1105.50
• IUPAC Name: 2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]ethanone;tert-butyl N-[2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid
• SMILES: CN1CCN(c2ccc(C(=O)Cc3cc(-c4cccs4)ccc3N)nc2)CC1.CN1CCN(c2ccc(C(=O)Cc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)nc2)CC1.CN1CCN(c2ccc(C(=O)O)nc2)CC1
• InChI: InChI=1S/C27H32N4O3S.C22H24N4OS.C11H15N3O2/c1-27(2,3)34-26(33)29-22-9-7-19(25-6-5-15-35-25)16-20(22)17-24(32)23-10-8-21(18-28-23)31-13-11-30(4)12-14-31;1-25-8-10-26(11-9-25)18-5-7-20(24-15-18)21(27)14-17-13-16(4-6-19(17)23)22-3-2-12-28-22;1-13-4-6-14(7-5-13)9-2-3-10(11(15)16)12-8-9/h5-10,15-16,18H,11-14,17H2,1-4H3,(H,29,33);2-7,12-13,15H,8-11,14,23H2,1H3;2-3,8H,4-7H2,1H3,(H,15,16)
• InChIKey: LSCIHYISZZZQMB-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 193.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1106.43
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]ethanone;tert-butyl N-[2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid?

The IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]ethanone;tert-butyl N-[2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid (CID 159440434) is 2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]ethanone;tert-butyl N-[2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid.

What is the SMILES notation for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]ethanone;tert-butyl N-[2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid?

The canonical SMILES for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]ethanone;tert-butyl N-[2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid is CN1CCN(c2ccc(C(=O)Cc3cc(-c4cccs4)ccc3N)nc2)CC1.CN1CCN(c2ccc(C(=O)Cc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)nc2)CC1.CN1CCN(c2ccc(C(=O)O)nc2)CC1.

What is the InChIKey of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]ethanone;tert-butyl N-[2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid?

The InChIKey is LSCIHYISZZZQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3S.C22H24N4OS.C11H15N3O2/c1-27(2,3)34-26(33)29-22-9-7-19(25-6-5-15-35-25)16-20(22)17-24(32)23-10-8-21(18-28-23)31-13-11-30(4)12-14-31;1-25-8-10-26(11-9-25)18-5-7-20(24-15-18)21(27)14-17-13-16(4-6-19(17)23)22-3-2-12-28-22;1-13-4-6-14(7-5-13)9-2-3-10(11(15)16)12-8-9/h5-10,15-16,18H,11-14,17H2,1-4H3,(H,29,33);2-7,12-13,15H,8-11,14,23H2,1H3;2-3,8H,4-7H2,1H3,(H,15,16).

What are the key properties of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]ethanone;tert-butyl N-[2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid?

2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]ethanone;tert-butyl N-[2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid has a molecular weight of 1106.43 g/mol, XLogP of 9.44, 13 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]ethanone;tert-butyl N-[2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid is sourced from PubChem (CID 159440434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).