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

C29H34N10O4 — CID 22142984

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

tert-butyl 4-[4-[5-(1H-imidazol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate (PubChem CID 22142984) has the molecular formula C29H34N10O4 and a molecular weight of 586.66 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-(1H-imidazol-5-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-(1H-imidazol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate
• PubChem CID: 22142984
• Molecular Formula: C29H34N10O4
• Molecular Weight: 586.66 g/mol
• Exact Mass: 586.28
• IUPAC Name: tert-butyl 4-[4-[5-(1H-imidazol-5-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-c3cnc[nH]3)cc2)CC1
• InChI: InChI=1S/C29H34N10O4/c1-29(2,3)43-28(40)38-14-12-37(13-15-38)21-6-4-20(5-7-21)26-23(24-18-30-19-35-24)17-34-27(36-26)32-11-10-31-25-9-8-22(16-33-25)39(41)42/h4-9,16-19H,10-15H2,1-3H3,(H,30,35)(H,31,33)(H,32,34,36)
• InChIKey: CJQPQOPUOLXXDI-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 167.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.66
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-(1H-imidazol-5-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-(1H-imidazol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate (CID 22142984) is tert-butyl 4-[4-[5-(1H-imidazol-5-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-(1H-imidazol-5-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-(1H-imidazol-5-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-c3cnc[nH]3)cc2)CC1.

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

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

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

tert-butyl 4-[4-[5-(1H-imidazol-5-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 4.42, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[5-(1H-imidazol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 22142984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).