2-(2-amino-5-pyridin-4-ylphenyl)-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;tert-butyl N-(2-amino-4-pyridin-4-ylphenyl)carbamate;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid

C85H102N16O12 — CID 161261222

About 2-(2-amino-5-pyridin-4-ylphenyl)-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;tert-butyl N-(2-amino-4-pyridin-4-ylphenyl)carbamate;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid

2-(2-amino-5-pyridin-4-ylphenyl)-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;tert-butyl N-(2-amino-4-pyridin-4-ylphenyl)carbamate;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid (PubChem CID 161261222) has the molecular formula C85H102N16O12 and a molecular weight of 1539.85 g/mol. Its IUPAC name is 2-(2-amino-5-pyridin-4-ylphenyl)-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;tert-butyl N-(2-amino-4-pyridin-4-ylphenyl)carbamate;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-(2-amino-5-pyridin-4-ylphenyl)-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;tert-butyl N-(2-amino-4-pyridin-4-ylphenyl)carbamate;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
• PubChem CID: 161261222
• Molecular Formula: C85H102N16O12
• Molecular Weight: 1539.85 g/mol
• Exact Mass: 1538.79
• IUPAC Name: 2-(2-amino-5-pyridin-4-ylphenyl)-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;tert-butyl N-(2-amino-4-pyridin-4-ylphenyl)carbamate;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)nc2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2ccncc2)cc1CC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1.CC(C)(C)OC(=O)Nc1ccc(-c2ccncc2)cc1N.Nc1ccc(-c2ccncc2)cc1CC(=O)c1ccc(N2CCNCC2)cn1
• InChI: InChI=1S/C32H39N5O5.C22H23N5O.C16H19N3O2.C15H21N3O4/c1-31(2,3)41-29(39)35-26-9-7-23(22-11-13-33-14-12-22)19-24(26)20-28(38)27-10-8-25(21-34-27)36-15-17-37(18-16-36)30(40)42-32(4,5)6;23-20-3-1-17(16-5-7-24-8-6-16)13-18(20)14-22(28)21-4-2-19(15-26-21)27-11-9-25-10-12-27;1-16(2,3)21-15(20)19-14-5-4-12(10-13(14)17)11-6-8-18-9-7-11;1-15(2,3)22-14(21)18-8-6-17(7-9-18)11-4-5-12(13(19)20)16-10-11/h7-14,19,21H,15-18,20H2,1-6H3,(H,35,39);1-8,13,15,25H,9-12,14,23H2;4-10H,17H2,1-3H3,(H,19,20);4-5,10H,6-9H2,1-3H3,(H,19,20)
• InChIKey: VCONGRVJGOGSKS-UHFFFAOYSA-N
• XLogP: 14.05
• TPSA: 358.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1539.85
LogP ≤ 5	14.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

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 2-(2-amino-5-pyridin-4-ylphenyl)-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;tert-butyl N-(2-amino-4-pyridin-4-ylphenyl)carbamate;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid?

The IUPAC name of 2-(2-amino-5-pyridin-4-ylphenyl)-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;tert-butyl N-(2-amino-4-pyridin-4-ylphenyl)carbamate;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid (CID 161261222) is 2-(2-amino-5-pyridin-4-ylphenyl)-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;tert-butyl N-(2-amino-4-pyridin-4-ylphenyl)carbamate;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 2-(2-amino-5-pyridin-4-ylphenyl)-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;tert-butyl N-(2-amino-4-pyridin-4-ylphenyl)carbamate;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 2-(2-amino-5-pyridin-4-ylphenyl)-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;tert-butyl N-(2-amino-4-pyridin-4-ylphenyl)carbamate;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)nc2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2ccncc2)cc1CC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1.CC(C)(C)OC(=O)Nc1ccc(-c2ccncc2)cc1N.Nc1ccc(-c2ccncc2)cc1CC(=O)c1ccc(N2CCNCC2)cn1.

What is the InChIKey of 2-(2-amino-5-pyridin-4-ylphenyl)-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;tert-butyl N-(2-amino-4-pyridin-4-ylphenyl)carbamate;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid?

The InChIKey is VCONGRVJGOGSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O5.C22H23N5O.C16H19N3O2.C15H21N3O4/c1-31(2,3)41-29(39)35-26-9-7-23(22-11-13-33-14-12-22)19-24(26)20-28(38)27-10-8-25(21-34-27)36-15-17-37(18-16-36)30(40)42-32(4,5)6;23-20-3-1-17(16-5-7-24-8-6-16)13-18(20)14-22(28)21-4-2-19(15-26-21)27-11-9-25-10-12-27;1-16(2,3)21-15(20)19-14-5-4-12(10-13(14)17)11-6-8-18-9-7-11;1-15(2,3)22-14(21)18-8-6-17(7-9-18)11-4-5-12(13(19)20)16-10-11/h7-14,19,21H,15-18,20H2,1-6H3,(H,35,39);1-8,13,15,25H,9-12,14,23H2;4-10H,17H2,1-3H3,(H,19,20);4-5,10H,6-9H2,1-3H3,(H,19,20).

What are the key properties of 2-(2-amino-5-pyridin-4-ylphenyl)-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;tert-butyl N-(2-amino-4-pyridin-4-ylphenyl)carbamate;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid?

2-(2-amino-5-pyridin-4-ylphenyl)-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;tert-butyl N-(2-amino-4-pyridin-4-ylphenyl)carbamate;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 1539.85 g/mol, XLogP of 14.05, 15 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-5-pyridin-4-ylphenyl)-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;tert-butyl N-(2-amino-4-pyridin-4-ylphenyl)carbamate;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 161261222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).