tert-butyl 4-[4-[5-imidazol-1-yl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate

C29H34N10O4 — CID 18335020

About tert-butyl 4-[4-[5-imidazol-1-yl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[5-imidazol-1-yl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate (PubChem CID 18335020) has the molecular formula C29H34N10O4 and a molecular weight of 586.66 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-imidazol-1-yl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[5-imidazol-1-yl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate
• PubChem CID: 18335020
• Molecular Formula: C29H34N10O4
• Molecular Weight: 586.66 g/mol
• Exact Mass: 586.28
• IUPAC Name: tert-butyl 4-[4-[5-imidazol-1-yl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(-c3nc(NCCNc4ccc([N+](=O)[O-])cn4)ncc3-n3ccnc3)cc2)CC1
• InChI: InChI=1S/C29H34N10O4/c1-29(2,3)43-28(40)37-16-14-36(15-17-37)22-6-4-21(5-7-22)26-24(38-13-12-30-20-38)19-34-27(35-26)32-11-10-31-25-9-8-23(18-33-25)39(41)42/h4-9,12-13,18-20H,10-11,14-17H2,1-3H3,(H,31,33)(H,32,34,35)
• InChIKey: OUBZGZVLFOYJOX-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 156.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.66
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 tert-butyl 4-[4-[5-imidazol-1-yl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[5-imidazol-1-yl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate (CID 18335020) is tert-butyl 4-[4-[5-imidazol-1-yl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[5-imidazol-1-yl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[5-imidazol-1-yl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(-c3nc(NCCNc4ccc([N+](=O)[O-])cn4)ncc3-n3ccnc3)cc2)CC1.

What is the InChIKey of tert-butyl 4-[4-[5-imidazol-1-yl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate?

The InChIKey is OUBZGZVLFOYJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N10O4/c1-29(2,3)43-28(40)37-16-14-36(15-17-37)22-6-4-21(5-7-22)26-24(38-13-12-30-20-38)19-34-27(35-26)32-11-10-31-25-9-8-23(18-33-25)39(41)42/h4-9,12-13,18-20H,10-11,14-17H2,1-3H3,(H,31,33)(H,32,34,35).

What are the key properties of tert-butyl 4-[4-[5-imidazol-1-yl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[5-imidazol-1-yl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 586.66 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[5-imidazol-1-yl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 18335020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).