2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid

C60H71N11O6S2 — CID 159657955

IUPAC2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid
SMILESCN1CCN(c2ccc(C(=O)Cc3cc(-c4cccs4)ccc3N)cn2)CC1.CN1CCN(c2ccc(C(=O)Cc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)cn2)CC1.CN1CCN(c2ccc(C(=O)O)cn2)CC1
InChIInChI=1S/C27H32N4O3S.C22H24N4OS.C11H15N3O2/c1-27(2,3)34-26(33)29-22-9-7-19(24-6-5-15-35-24)16-21(22)17-23(32)20-8-10-25(28-18-20)31-13-11-30(4)12-14-31;1-25-8-10-26(11-9-25)22-7-5-17(15-24-22)20(27)14-18-13-16(4-6-19(18)23)21-3-2-12-28-21;1-13-4-6-14(7-5-13)10-3-2-9(8-12-10)11(15)16/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)
InChIKeyMSKMCNBNGZMPEK-UHFFFAOYSA-N
MW1106.43 g/mol
LogP9.44
Rot. Bonds13

About 2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid

2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid (PubChem CID 159657955) 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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid
PubChem CID159657955
Molecular FormulaC60H71N11O6S2
Molecular Weight1106.43 g/mol
Exact Mass1105.50
IUPAC Name2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid
SMILESCN1CCN(c2ccc(C(=O)Cc3cc(-c4cccs4)ccc3N)cn2)CC1.CN1CCN(c2ccc(C(=O)Cc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)cn2)CC1.CN1CCN(c2ccc(C(=O)O)cn2)CC1
InChIInChI=1S/C27H32N4O3S.C22H24N4OS.C11H15N3O2/c1-27(2,3)34-26(33)29-22-9-7-19(24-6-5-15-35-24)16-21(22)17-23(32)20-8-10-25(28-18-20)31-13-11-30(4)12-14-31;1-25-8-10-26(11-9-25)22-7-5-17(15-24-22)20(27)14-18-13-16(4-6-19(18)23)21-3-2-12-28-21;1-13-4-6-14(7-5-13)10-3-2-9(8-12-10)11(15)16/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)
InChIKeyMSKMCNBNGZMPEK-UHFFFAOYSA-N
XLogP9.44
TPSA193.90 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001106.43
LogP ≤ 59.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid (CID 159657955) is 2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid is CN1CCN(c2ccc(C(=O)Cc3cc(-c4cccs4)ccc3N)cn2)CC1.CN1CCN(c2ccc(C(=O)Cc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)cn2)CC1.CN1CCN(c2ccc(C(=O)O)cn2)CC1.
What is the InChIKey of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid?
The InChIKey is MSKMCNBNGZMPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3S.C22H24N4OS.C11H15N3O2/c1-27(2,3)34-26(33)29-22-9-7-19(24-6-5-15-35-24)16-21(22)17-23(32)20-8-10-25(28-18-20)31-13-11-30(4)12-14-31;1-25-8-10-26(11-9-25)22-7-5-17(15-24-22)20(27)14-18-13-16(4-6-19(18)23)21-3-2-12-28-21;1-13-4-6-14(7-5-13)10-3-2-9(8-12-10)11(15)16/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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid?
2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;6-(4-methylpiperazin-1-yl)pyridine-3-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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 159657955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).