tert-butyl 4-[4-[[4-(4-methoxyanilino)-5-nitropyrimidin-2-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate

C25H31N7O5 — CID 158983650

About tert-butyl 4-[4-[[4-(4-methoxyanilino)-5-nitropyrimidin-2-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[[4-(4-methoxyanilino)-5-nitropyrimidin-2-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 158983650) has the molecular formula C25H31N7O5 and a molecular weight of 509.57 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-(4-methoxyanilino)-5-nitropyrimidin-2-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[4-(4-methoxyanilino)-5-nitropyrimidin-2-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 158983650
• Molecular Formula: C25H31N7O5
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.24
• IUPAC Name: tert-butyl 4-[4-[[4-(4-methoxyanilino)-5-nitropyrimidin-2-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: COc1ccc(Nc2nc(Cc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)ncc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C25H31N7O5/c1-25(2,3)37-24(33)30-11-9-19(10-12-30)31-16-17(14-27-31)13-22-26-15-21(32(34)35)23(29-22)28-18-5-7-20(36-4)8-6-18/h5-8,14-16,19H,9-13H2,1-4H3,(H,26,28,29)
• InChIKey: NPKFPAVUIVSNSQ-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 137.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-[[4-(4-methoxyanilino)-5-nitropyrimidin-2-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[4-(4-methoxyanilino)-5-nitropyrimidin-2-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 158983650) is tert-butyl 4-[4-[[4-(4-methoxyanilino)-5-nitropyrimidin-2-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[4-(4-methoxyanilino)-5-nitropyrimidin-2-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[4-(4-methoxyanilino)-5-nitropyrimidin-2-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate is COc1ccc(Nc2nc(Cc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)ncc2[N+](=O)[O-])cc1.

What is the InChIKey of tert-butyl 4-[4-[[4-(4-methoxyanilino)-5-nitropyrimidin-2-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is NPKFPAVUIVSNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O5/c1-25(2,3)37-24(33)30-11-9-19(10-12-30)31-16-17(14-27-31)13-22-26-15-21(32(34)35)23(29-22)28-18-5-7-20(36-4)8-6-18/h5-8,14-16,19H,9-13H2,1-4H3,(H,26,28,29).

What are the key properties of tert-butyl 4-[4-[[4-(4-methoxyanilino)-5-nitropyrimidin-2-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[[4-(4-methoxyanilino)-5-nitropyrimidin-2-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 509.57 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[4-(4-methoxyanilino)-5-nitropyrimidin-2-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 158983650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).