tert-butyl 4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperazine-1-carboxylate

C30H35N7O2 — CID 174278661

About tert-butyl 4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperazine-1-carboxylate

tert-butyl 4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperazine-1-carboxylate (PubChem CID 174278661) has the molecular formula C30H35N7O2 and a molecular weight of 525.66 g/mol. Its IUPAC name is tert-butyl 4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperazine-1-carboxylate
• PubChem CID: 174278661
• Molecular Formula: C30H35N7O2
• Molecular Weight: 525.66 g/mol
• Exact Mass: 525.29
• IUPAC Name: tert-butyl 4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperazine-1-carboxylate
• SMILES: C=CCC(N1CCN(C(=O)OC(C)(C)C)CC1)n1c(-c2cccnc2N)nc2ccc(-c3ccccc3)nc21
• InChI: InChI=1S/C30H35N7O2/c1-5-10-25(35-17-19-36(20-18-35)29(38)39-30(2,3)4)37-27(22-13-9-16-32-26(22)31)34-24-15-14-23(33-28(24)37)21-11-7-6-8-12-21/h5-9,11-16,25H,1,10,17-20H2,2-4H3,(H2,31,32)
• InChIKey: RRXXABQIZOINON-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 102.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.66
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperazine-1-carboxylate (CID 174278661) is tert-butyl 4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperazine-1-carboxylate is C=CCC(N1CCN(C(=O)OC(C)(C)C)CC1)n1c(-c2cccnc2N)nc2ccc(-c3ccccc3)nc21.

What is the InChIKey of tert-butyl 4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperazine-1-carboxylate?

The InChIKey is RRXXABQIZOINON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O2/c1-5-10-25(35-17-19-36(20-18-35)29(38)39-30(2,3)4)37-27(22-13-9-16-32-26(22)31)34-24-15-14-23(33-28(24)37)21-11-7-6-8-12-21/h5-9,11-16,25H,1,10,17-20H2,2-4H3,(H2,31,32).

What are the key properties of tert-butyl 4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperazine-1-carboxylate?

tert-butyl 4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperazine-1-carboxylate has a molecular weight of 525.66 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperazine-1-carboxylate is sourced from PubChem (CID 174278661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).