tert-butyl 3-[[[5-(3-formylpyrrol-1-yl)-2-[(5-isocyanopyrazin-2-yl)amino]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate

C26H30N8O3 — CID 59613395

About tert-butyl 3-[[[5-(3-formylpyrrol-1-yl)-2-[(5-isocyanopyrazin-2-yl)amino]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 3-[[[5-(3-formylpyrrol-1-yl)-2-[(5-isocyanopyrazin-2-yl)amino]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 59613395) has the molecular formula C26H30N8O3 and a molecular weight of 502.58 g/mol. Its IUPAC name is tert-butyl 3-[[[5-(3-formylpyrrol-1-yl)-2-[(5-isocyanopyrazin-2-yl)amino]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[[5-(3-formylpyrrol-1-yl)-2-[(5-isocyanopyrazin-2-yl)amino]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate
• PubChem CID: 59613395
• Molecular Formula: C26H30N8O3
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.24
• IUPAC Name: tert-butyl 3-[[[5-(3-formylpyrrol-1-yl)-2-[(5-isocyanopyrazin-2-yl)amino]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate
• SMILES: [C-]#[N+]c1cnc(Nc2cc(NCC3CCCN(C(=O)OC(C)(C)C)C3)c(-n3ccc(C=O)c3)cn2)cn1
• InChI: InChI=1S/C26H30N8O3/c1-26(2,3)37-25(36)34-8-5-6-18(15-34)11-28-20-10-22(32-24-14-30-23(27-4)13-31-24)29-12-21(20)33-9-7-19(16-33)17-35/h7,9-10,12-14,16-18H,5-6,8,11,15H2,1-3H3,(H2,28,29,31,32)
• InChIKey: ZVPNJBGRBOWGMO-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 118.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[5-(3-formylpyrrol-1-yl)-2-[(5-isocyanopyrazin-2-yl)amino]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[[5-(3-formylpyrrol-1-yl)-2-[(5-isocyanopyrazin-2-yl)amino]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate (CID 59613395) is tert-butyl 3-[[[5-(3-formylpyrrol-1-yl)-2-[(5-isocyanopyrazin-2-yl)amino]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[[5-(3-formylpyrrol-1-yl)-2-[(5-isocyanopyrazin-2-yl)amino]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[[5-(3-formylpyrrol-1-yl)-2-[(5-isocyanopyrazin-2-yl)amino]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate is [C-]#[N+]c1cnc(Nc2cc(NCC3CCCN(C(=O)OC(C)(C)C)C3)c(-n3ccc(C=O)c3)cn2)cn1.

What is the InChIKey of tert-butyl 3-[[[5-(3-formylpyrrol-1-yl)-2-[(5-isocyanopyrazin-2-yl)amino]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate?

The InChIKey is ZVPNJBGRBOWGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O3/c1-26(2,3)37-25(36)34-8-5-6-18(15-34)11-28-20-10-22(32-24-14-30-23(27-4)13-31-24)29-12-21(20)33-9-7-19(16-33)17-35/h7,9-10,12-14,16-18H,5-6,8,11,15H2,1-3H3,(H2,28,29,31,32).

What are the key properties of tert-butyl 3-[[[5-(3-formylpyrrol-1-yl)-2-[(5-isocyanopyrazin-2-yl)amino]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate?

tert-butyl 3-[[[5-(3-formylpyrrol-1-yl)-2-[(5-isocyanopyrazin-2-yl)amino]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 502.58 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[[5-(3-formylpyrrol-1-yl)-2-[(5-isocyanopyrazin-2-yl)amino]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 59613395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).