4-(3,5-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[2-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-[(2-piperidin-4-ylacetyl)amino]ethyl]pyrimidine-5-carboxylic acid

C44H44Cl2N14O7 — CID 87939572

About 4-(3,5-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[2-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-[(2-piperidin-4-ylacetyl)amino]ethyl]pyrimidine-5-carboxylic acid

4-(3,5-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[2-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-[(2-piperidin-4-ylacetyl)amino]ethyl]pyrimidine-5-carboxylic acid (PubChem CID 87939572) has the molecular formula C44H44Cl2N14O7 and a molecular weight of 951.83 g/mol. Its IUPAC name is 4-(3,5-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[2-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-[(2-piperidin-4-ylacetyl)amino]ethyl]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-(3,5-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[2-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-[(2-piperidin-4-ylacetyl)amino]ethyl]pyrimidine-5-carboxylic acid
• PubChem CID: 87939572
• Molecular Formula: C44H44Cl2N14O7
• Molecular Weight: 951.83 g/mol
• Exact Mass: 950.29
• IUPAC Name: 4-(3,5-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[2-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-[(2-piperidin-4-ylacetyl)amino]ethyl]pyrimidine-5-carboxylic acid
• SMILES: O=C(CC1CCNCC1)NC(Cc1nc(NCCNc2ccc([N+](=O)[O-])cn2)nc(-c2cc(Cl)cc(Cl)c2)c1C(=O)O)c1ccc(-c2ccnc(NCCNc3ccc([N+](=O)[O-])cn3)n2)cc1
• InChI: InChI=1S/C44H44Cl2N14O7/c45-30-20-29(21-31(46)22-30)41-40(42(62)63)36(57-44(58-41)52-18-16-49-38-8-6-33(25-54-38)60(66)67)23-35(55-39(61)19-26-9-12-47-13-10-26)28-3-1-27(2-4-28)34-11-14-50-43(56-34)51-17-15-48-37-7-5-32(24-53-37)59(64)65/h1-8,11,14,20-22,24-26,35,47H,9-10,12-13,15-19,23H2,(H,48,53)(H,49,54)(H,55,61)(H,62,63)(H,50,51,56)(H,52,57,58)
• InChIKey: CTKANZFGEKJACU-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 290.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	951.83
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[2-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-[(2-piperidin-4-ylacetyl)amino]ethyl]pyrimidine-5-carboxylic acid?

The IUPAC name of 4-(3,5-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[2-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-[(2-piperidin-4-ylacetyl)amino]ethyl]pyrimidine-5-carboxylic acid (CID 87939572) is 4-(3,5-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[2-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-[(2-piperidin-4-ylacetyl)amino]ethyl]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 4-(3,5-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[2-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-[(2-piperidin-4-ylacetyl)amino]ethyl]pyrimidine-5-carboxylic acid?

The canonical SMILES for 4-(3,5-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[2-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-[(2-piperidin-4-ylacetyl)amino]ethyl]pyrimidine-5-carboxylic acid is O=C(CC1CCNCC1)NC(Cc1nc(NCCNc2ccc([N+](=O)[O-])cn2)nc(-c2cc(Cl)cc(Cl)c2)c1C(=O)O)c1ccc(-c2ccnc(NCCNc3ccc([N+](=O)[O-])cn3)n2)cc1.

What is the InChIKey of 4-(3,5-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[2-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-[(2-piperidin-4-ylacetyl)amino]ethyl]pyrimidine-5-carboxylic acid?

The InChIKey is CTKANZFGEKJACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44Cl2N14O7/c45-30-20-29(21-31(46)22-30)41-40(42(62)63)36(57-44(58-41)52-18-16-49-38-8-6-33(25-54-38)60(66)67)23-35(55-39(61)19-26-9-12-47-13-10-26)28-3-1-27(2-4-28)34-11-14-50-43(56-34)51-17-15-48-37-7-5-32(24-53-37)59(64)65/h1-8,11,14,20-22,24-26,35,47H,9-10,12-13,15-19,23H2,(H,48,53)(H,49,54)(H,55,61)(H,62,63)(H,50,51,56)(H,52,57,58).

What are the key properties of 4-(3,5-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[2-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-[(2-piperidin-4-ylacetyl)amino]ethyl]pyrimidine-5-carboxylic acid?

4-(3,5-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[2-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-[(2-piperidin-4-ylacetyl)amino]ethyl]pyrimidine-5-carboxylic acid has a molecular weight of 951.83 g/mol, XLogP of 7.05, 21 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[2-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-[(2-piperidin-4-ylacetyl)amino]ethyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 87939572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).