2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5R)-2-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide;1-[2-chloro-4-(5-methylpiperidin-2-yl)phenyl]-4-methylpiperazine

C52H72Cl2N12O5 — CID 164956812

About 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5R)-2-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide;1-[2-chloro-4-(5-methylpiperidin-2-yl)phenyl]-4-methylpiperazine

2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5R)-2-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide;1-[2-chloro-4-(5-methylpiperidin-2-yl)phenyl]-4-methylpiperazine (PubChem CID 164956812) has the molecular formula C52H72Cl2N12O5 and a molecular weight of 1016.13 g/mol. Its IUPAC name is 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5R)-2-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide;1-[2-chloro-4-(5-methylpiperidin-2-yl)phenyl]-4-methylpiperazine.

Molecular Properties

• Compound Name: 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5R)-2-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide;1-[2-chloro-4-(5-methylpiperidin-2-yl)phenyl]-4-methylpiperazine
• PubChem CID: 164956812
• Molecular Formula: C52H72Cl2N12O5
• Molecular Weight: 1016.13 g/mol
• Exact Mass: 1014.51
• IUPAC Name: 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5R)-2-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide;1-[2-chloro-4-(5-methylpiperidin-2-yl)phenyl]-4-methylpiperazine
• SMILES: CC1CCC(c2ccc(N3CCN(C)CC3)c(Cl)c2)NC1.CCc1cc(NC(=O)C(=O)N2C[C@H](C)CC[C@H]2c2ccc(N3CCN(C)CC3)c(Cl)c2)cnc1N.CCc1cc(NC(=O)C(=O)O)cnc1N
• InChI: InChI=1S/C26H35ClN6O2.C17H26ClN3.C9H11N3O3/c1-4-18-13-20(15-29-24(18)28)30-25(34)26(35)33-16-17(2)5-7-22(33)19-6-8-23(21(27)14-19)32-11-9-31(3)10-12-32;1-13-3-5-16(19-12-13)14-4-6-17(15(18)11-14)21-9-7-20(2)8-10-21;1-2-5-3-6(4-11-7(5)10)12-8(13)9(14)15/h6,8,13-15,17,22H,4-5,7,9-12,16H2,1-3H3,(H2,28,29)(H,30,34);4,6,11,13,16,19H,3,5,7-10,12H2,1-2H3;3-4H,2H2,1H3,(H2,10,11)(H,12,13)(H,14,15)/t17-,22+;;/m1../s1
• InChIKey: BHAJSQBMGMGFCA-RMXJQRSUSA-N
• XLogP: 6.97
• TPSA: 218.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1016.13
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5R)-2-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide;1-[2-chloro-4-(5-methylpiperidin-2-yl)phenyl]-4-methylpiperazine?

The IUPAC name of 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5R)-2-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide;1-[2-chloro-4-(5-methylpiperidin-2-yl)phenyl]-4-methylpiperazine (CID 164956812) is 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5R)-2-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide;1-[2-chloro-4-(5-methylpiperidin-2-yl)phenyl]-4-methylpiperazine.

What is the SMILES notation for 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5R)-2-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide;1-[2-chloro-4-(5-methylpiperidin-2-yl)phenyl]-4-methylpiperazine?

The canonical SMILES for 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5R)-2-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide;1-[2-chloro-4-(5-methylpiperidin-2-yl)phenyl]-4-methylpiperazine is CC1CCC(c2ccc(N3CCN(C)CC3)c(Cl)c2)NC1.CCc1cc(NC(=O)C(=O)N2C[C@H](C)CC[C@H]2c2ccc(N3CCN(C)CC3)c(Cl)c2)cnc1N.CCc1cc(NC(=O)C(=O)O)cnc1N.

What is the InChIKey of 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5R)-2-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide;1-[2-chloro-4-(5-methylpiperidin-2-yl)phenyl]-4-methylpiperazine?

The InChIKey is BHAJSQBMGMGFCA-RMXJQRSUSA-N. The full InChI is InChI=1S/C26H35ClN6O2.C17H26ClN3.C9H11N3O3/c1-4-18-13-20(15-29-24(18)28)30-25(34)26(35)33-16-17(2)5-7-22(33)19-6-8-23(21(27)14-19)32-11-9-31(3)10-12-32;1-13-3-5-16(19-12-13)14-4-6-17(15(18)11-14)21-9-7-20(2)8-10-21;1-2-5-3-6(4-11-7(5)10)12-8(13)9(14)15/h6,8,13-15,17,22H,4-5,7,9-12,16H2,1-3H3,(H2,28,29)(H,30,34);4,6,11,13,16,19H,3,5,7-10,12H2,1-2H3;3-4H,2H2,1H3,(H2,10,11)(H,12,13)(H,14,15)/t17-,22+;;/m1../s1.

What are the key properties of 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5R)-2-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide;1-[2-chloro-4-(5-methylpiperidin-2-yl)phenyl]-4-methylpiperazine?

2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5R)-2-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide;1-[2-chloro-4-(5-methylpiperidin-2-yl)phenyl]-4-methylpiperazine has a molecular weight of 1016.13 g/mol, XLogP of 6.97, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5R)-2-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide;1-[2-chloro-4-(5-methylpiperidin-2-yl)phenyl]-4-methylpiperazine is sourced from PubChem (CID 164956812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).