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

C83H98ClN15O10 — CID 161043554

IUPAC2-(2-amino-5-phenylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-phenylphenyl]carbamate;methyl 6-chloropyridine-3-carboxylate;methyl 6-(4-methylpiperazin-1-yl)pyridine-3-carboxylate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid
SMILESCN1CCN(c2ccc(C(=O)Cc3cc(-c4ccccc4)ccc3N)cn2)CC1.CN1CCN(c2ccc(C(=O)Cc3cc(-c4ccccc4)ccc3NC(=O)OC(C)(C)C)cn2)CC1.CN1CCN(c2ccc(C(=O)O)cn2)CC1.COC(=O)c1ccc(Cl)nc1.COC(=O)c1ccc(N2CCN(C)CC2)nc1
InChIInChI=1S/C29H34N4O3.C24H26N4O.C12H17N3O2.C11H15N3O2.C7H6ClNO2/c1-29(2,3)36-28(35)31-25-12-10-22(21-8-6-5-7-9-21)18-24(25)19-26(34)23-11-13-27(30-20-23)33-16-14-32(4)15-17-33;1-27-11-13-28(14-12-27)24-10-8-20(17-26-24)23(29)16-21-15-19(7-9-22(21)25)18-5-3-2-4-6-18;1-14-5-7-15(8-6-14)11-4-3-10(9-13-11)12(16)17-2;1-13-4-6-14(7-5-13)10-3-2-9(8-12-10)11(15)16;1-11-7(10)5-2-3-6(8)9-4-5/h5-13,18,20H,14-17,19H2,1-4H3,(H,31,35);2-10,15,17H,11-14,16,25H2,1H3;3-4,9H,5-8H2,1-2H3;2-3,8H,4-7H2,1H3,(H,15,16);2-4H,1H3
InChIKeyUBEVGBPFKWVWQI-UHFFFAOYSA-N
MW1501.24 g/mol
LogP11.45
Rot. Bonds16

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

2-(2-amino-5-phenylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-phenylphenyl]carbamate;methyl 6-chloropyridine-3-carboxylate;methyl 6-(4-methylpiperazin-1-yl)pyridine-3-carboxylate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid (PubChem CID 161043554) has the molecular formula C83H98ClN15O10 and a molecular weight of 1501.24 g/mol. Its IUPAC name is 2-(2-amino-5-phenylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-phenylphenyl]carbamate;methyl 6-chloropyridine-3-carboxylate;methyl 6-(4-methylpiperazin-1-yl)pyridine-3-carboxylate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-amino-5-phenylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-phenylphenyl]carbamate;methyl 6-chloropyridine-3-carboxylate;methyl 6-(4-methylpiperazin-1-yl)pyridine-3-carboxylate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid
PubChem CID161043554
Molecular FormulaC83H98ClN15O10
Molecular Weight1501.24 g/mol
Exact Mass1499.73
IUPAC Name2-(2-amino-5-phenylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-phenylphenyl]carbamate;methyl 6-chloropyridine-3-carboxylate;methyl 6-(4-methylpiperazin-1-yl)pyridine-3-carboxylate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid
SMILESCN1CCN(c2ccc(C(=O)Cc3cc(-c4ccccc4)ccc3N)cn2)CC1.CN1CCN(c2ccc(C(=O)Cc3cc(-c4ccccc4)ccc3NC(=O)OC(C)(C)C)cn2)CC1.CN1CCN(c2ccc(C(=O)O)cn2)CC1.COC(=O)c1ccc(Cl)nc1.COC(=O)c1ccc(N2CCN(C)CC2)nc1
InChIInChI=1S/C29H34N4O3.C24H26N4O.C12H17N3O2.C11H15N3O2.C7H6ClNO2/c1-29(2,3)36-28(35)31-25-12-10-22(21-8-6-5-7-9-21)18-24(25)19-26(34)23-11-13-27(30-20-23)33-16-14-32(4)15-17-33;1-27-11-13-28(14-12-27)24-10-8-20(17-26-24)23(29)16-21-15-19(7-9-22(21)25)18-5-3-2-4-6-18;1-14-5-7-15(8-6-14)11-4-3-10(9-13-11)12(16)17-2;1-13-4-6-14(7-5-13)10-3-2-9(8-12-10)11(15)16;1-11-7(10)5-2-3-6(8)9-4-5/h5-13,18,20H,14-17,19H2,1-4H3,(H,31,35);2-10,15,17H,11-14,16,25H2,1H3;3-4,9H,5-8H2,1-2H3;2-3,8H,4-7H2,1H3,(H,15,16);2-4H,1H3
InChIKeyUBEVGBPFKWVWQI-UHFFFAOYSA-N
XLogP11.45
TPSA278.76 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds16
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001501.24
LogP ≤ 511.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(2-amino-5-phenylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-phenylphenyl]carbamate;methyl 6-chloropyridine-3-carboxylate;methyl 6-(4-methylpiperazin-1-yl)pyridine-3-carboxylate;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-phenylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-phenylphenyl]carbamate;methyl 6-chloropyridine-3-carboxylate;methyl 6-(4-methylpiperazin-1-yl)pyridine-3-carboxylate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(2-amino-5-phenylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-phenylphenyl]carbamate;methyl 6-chloropyridine-3-carboxylate;methyl 6-(4-methylpiperazin-1-yl)pyridine-3-carboxylate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid (CID 161043554) is 2-(2-amino-5-phenylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-phenylphenyl]carbamate;methyl 6-chloropyridine-3-carboxylate;methyl 6-(4-methylpiperazin-1-yl)pyridine-3-carboxylate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(2-amino-5-phenylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-phenylphenyl]carbamate;methyl 6-chloropyridine-3-carboxylate;methyl 6-(4-methylpiperazin-1-yl)pyridine-3-carboxylate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(2-amino-5-phenylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-phenylphenyl]carbamate;methyl 6-chloropyridine-3-carboxylate;methyl 6-(4-methylpiperazin-1-yl)pyridine-3-carboxylate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid is CN1CCN(c2ccc(C(=O)Cc3cc(-c4ccccc4)ccc3N)cn2)CC1.CN1CCN(c2ccc(C(=O)Cc3cc(-c4ccccc4)ccc3NC(=O)OC(C)(C)C)cn2)CC1.CN1CCN(c2ccc(C(=O)O)cn2)CC1.COC(=O)c1ccc(Cl)nc1.COC(=O)c1ccc(N2CCN(C)CC2)nc1.
What is the InChIKey of 2-(2-amino-5-phenylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-phenylphenyl]carbamate;methyl 6-chloropyridine-3-carboxylate;methyl 6-(4-methylpiperazin-1-yl)pyridine-3-carboxylate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid?
The InChIKey is UBEVGBPFKWVWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3.C24H26N4O.C12H17N3O2.C11H15N3O2.C7H6ClNO2/c1-29(2,3)36-28(35)31-25-12-10-22(21-8-6-5-7-9-21)18-24(25)19-26(34)23-11-13-27(30-20-23)33-16-14-32(4)15-17-33;1-27-11-13-28(14-12-27)24-10-8-20(17-26-24)23(29)16-21-15-19(7-9-22(21)25)18-5-3-2-4-6-18;1-14-5-7-15(8-6-14)11-4-3-10(9-13-11)12(16)17-2;1-13-4-6-14(7-5-13)10-3-2-9(8-12-10)11(15)16;1-11-7(10)5-2-3-6(8)9-4-5/h5-13,18,20H,14-17,19H2,1-4H3,(H,31,35);2-10,15,17H,11-14,16,25H2,1H3;3-4,9H,5-8H2,1-2H3;2-3,8H,4-7H2,1H3,(H,15,16);2-4H,1H3.
What are the key properties of 2-(2-amino-5-phenylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-phenylphenyl]carbamate;methyl 6-chloropyridine-3-carboxylate;methyl 6-(4-methylpiperazin-1-yl)pyridine-3-carboxylate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid?
2-(2-amino-5-phenylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-phenylphenyl]carbamate;methyl 6-chloropyridine-3-carboxylate;methyl 6-(4-methylpiperazin-1-yl)pyridine-3-carboxylate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid has a molecular weight of 1501.24 g/mol, XLogP of 11.45, 16 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-phenylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-phenylphenyl]carbamate;methyl 6-chloropyridine-3-carboxylate;methyl 6-(4-methylpiperazin-1-yl)pyridine-3-carboxylate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 161043554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).