bis(4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-3-chlorobenzoic acid);(E)-but-2-enedioic acid

C54H58Cl2N12O10 — CID 131731755

About bis(4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-3-chlorobenzoic acid);(E)-but-2-enedioic acid

bis(4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-3-chlorobenzoic acid);(E)-but-2-enedioic acid (PubChem CID 131731755) has the molecular formula C54H58Cl2N12O10 and a molecular weight of 1106.04 g/mol. Its IUPAC name is bis(4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-3-chlorobenzoic acid);(E)-but-2-enedioic acid.

Molecular Properties

• Compound Name: bis(4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-3-chlorobenzoic acid);(E)-but-2-enedioic acid
• PubChem CID: 131731755
• Molecular Formula: C54H58Cl2N12O10
• Molecular Weight: 1106.04 g/mol
• Exact Mass: 1104.38
• IUPAC Name: bis(4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-3-chlorobenzoic acid);(E)-but-2-enedioic acid
• SMILES: CN(Cc1cccc(-c2cnc(N3CCN(c4ccc(C(=O)O)cc4Cl)CC3)nc2)c1)C(=O)CN.CN(Cc1cccc(-c2cnc(N3CCN(c4ccc(C(=O)O)cc4Cl)CC3)nc2)c1)C(=O)CN.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/2C25H27ClN6O3.C4H4O4/c2*1-30(23(33)13-27)16-17-3-2-4-18(11-17)20-14-28-25(29-15-20)32-9-7-31(8-10-32)22-6-5-19(24(34)35)12-21(22)26;5-3(6)1-2-4(7)8/h2*2-6,11-12,14-15H,7-10,13,16,27H2,1H3,(H,34,35);1-2H,(H,5,6)(H,7,8)/b;;2-1+
• InChIKey: OGKKHRRAFZZGFX-WXXKFALUSA-N
• XLogP: 5.19
• TPSA: 306.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1106.04
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-3-chlorobenzoic acid);(E)-but-2-enedioic acid?

The IUPAC name of bis(4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-3-chlorobenzoic acid);(E)-but-2-enedioic acid (CID 131731755) is bis(4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-3-chlorobenzoic acid);(E)-but-2-enedioic acid.

What is the SMILES notation for bis(4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-3-chlorobenzoic acid);(E)-but-2-enedioic acid?

The canonical SMILES for bis(4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-3-chlorobenzoic acid);(E)-but-2-enedioic acid is CN(Cc1cccc(-c2cnc(N3CCN(c4ccc(C(=O)O)cc4Cl)CC3)nc2)c1)C(=O)CN.CN(Cc1cccc(-c2cnc(N3CCN(c4ccc(C(=O)O)cc4Cl)CC3)nc2)c1)C(=O)CN.O=C(O)/C=C/C(=O)O.

What is the InChIKey of bis(4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-3-chlorobenzoic acid);(E)-but-2-enedioic acid?

The InChIKey is OGKKHRRAFZZGFX-WXXKFALUSA-N. The full InChI is InChI=1S/2C25H27ClN6O3.C4H4O4/c2*1-30(23(33)13-27)16-17-3-2-4-18(11-17)20-14-28-25(29-15-20)32-9-7-31(8-10-32)22-6-5-19(24(34)35)12-21(22)26;5-3(6)1-2-4(7)8/h2*2-6,11-12,14-15H,7-10,13,16,27H2,1H3,(H,34,35);1-2H,(H,5,6)(H,7,8)/b;;2-1+.

What are the key properties of bis(4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-3-chlorobenzoic acid);(E)-but-2-enedioic acid?

bis(4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-3-chlorobenzoic acid);(E)-but-2-enedioic acid has a molecular weight of 1106.04 g/mol, XLogP of 5.19, 16 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-3-chlorobenzoic acid);(E)-but-2-enedioic acid is sourced from PubChem (CID 131731755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).