tert-butyl 4-[4-[6-amino-5-(5-pyridin-3-yl-1H-imidazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

C26H30N8O2 — CID 141449988

About tert-butyl 4-[4-[6-amino-5-(5-pyridin-3-yl-1H-imidazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[6-amino-5-(5-pyridin-3-yl-1H-imidazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 141449988) has the molecular formula C26H30N8O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-amino-5-(5-pyridin-3-yl-1H-imidazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[6-amino-5-(5-pyridin-3-yl-1H-imidazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 141449988
• Molecular Formula: C26H30N8O2
• Molecular Weight: 486.58 g/mol
• Exact Mass: 486.25
• IUPAC Name: tert-butyl 4-[4-[6-amino-5-(5-pyridin-3-yl-1H-imidazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4ncc(-c5cccnc5)[nH]4)c3)cn2)CC1
• InChI: InChI=1S/C26H30N8O2/c1-26(2,3)36-25(35)33-9-6-20(7-10-33)34-16-19(14-31-34)18-11-21(23(27)29-13-18)24-30-15-22(32-24)17-5-4-8-28-12-17/h4-5,8,11-16,20H,6-7,9-10H2,1-3H3,(H2,27,29)(H,30,32)
• InChIKey: ZOYLJWSOJYBEDA-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 127.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.58
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-amino-5-(5-pyridin-3-yl-1H-imidazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[6-amino-5-(5-pyridin-3-yl-1H-imidazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 141449988) is tert-butyl 4-[4-[6-amino-5-(5-pyridin-3-yl-1H-imidazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[6-amino-5-(5-pyridin-3-yl-1H-imidazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[6-amino-5-(5-pyridin-3-yl-1H-imidazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4ncc(-c5cccnc5)[nH]4)c3)cn2)CC1.

What is the InChIKey of tert-butyl 4-[4-[6-amino-5-(5-pyridin-3-yl-1H-imidazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is ZOYLJWSOJYBEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O2/c1-26(2,3)36-25(35)33-9-6-20(7-10-33)34-16-19(14-31-34)18-11-21(23(27)29-13-18)24-30-15-22(32-24)17-5-4-8-28-12-17/h4-5,8,11-16,20H,6-7,9-10H2,1-3H3,(H2,27,29)(H,30,32).

What are the key properties of tert-butyl 4-[4-[6-amino-5-(5-pyridin-3-yl-1H-imidazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[6-amino-5-(5-pyridin-3-yl-1H-imidazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 486.58 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[6-amino-5-(5-pyridin-3-yl-1H-imidazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 141449988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).