tert-butyl 4-[2-[[2-carbamoyl-6-(2-chloro-4-pyridinyl)imidazo[1,2-a]pyrazin-8-yl]amino]ethyl]-4-cyanopiperidine-1-carboxylate

C25H29ClN8O3 — CID 164945308

About tert-butyl 4-[2-[[2-carbamoyl-6-(2-chloro-4-pyridinyl)imidazo[1,2-a]pyrazin-8-yl]amino]ethyl]-4-cyanopiperidine-1-carboxylate

tert-butyl 4-[2-[[2-carbamoyl-6-(2-chloro-4-pyridinyl)imidazo[1,2-a]pyrazin-8-yl]amino]ethyl]-4-cyanopiperidine-1-carboxylate (PubChem CID 164945308) has the molecular formula C25H29ClN8O3 and a molecular weight of 525.01 g/mol. Its IUPAC name is tert-butyl 4-[2-[[2-carbamoyl-6-(2-chloro-4-pyridinyl)imidazo[1,2-a]pyrazin-8-yl]amino]ethyl]-4-cyanopiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[[2-carbamoyl-6-(2-chloro-4-pyridinyl)imidazo[1,2-a]pyrazin-8-yl]amino]ethyl]-4-cyanopiperidine-1-carboxylate
• PubChem CID: 164945308
• Molecular Formula: C25H29ClN8O3
• Molecular Weight: 525.01 g/mol
• Exact Mass: 524.21
• IUPAC Name: tert-butyl 4-[2-[[2-carbamoyl-6-(2-chloro-4-pyridinyl)imidazo[1,2-a]pyrazin-8-yl]amino]ethyl]-4-cyanopiperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(C#N)(CCNc2nc(-c3ccnc(Cl)c3)cn3cc(C(N)=O)nc23)CC1
• InChI: InChI=1S/C25H29ClN8O3/c1-24(2,3)37-23(36)33-10-6-25(15-27,7-11-33)5-9-30-21-22-32-18(20(28)35)14-34(22)13-17(31-21)16-4-8-29-19(26)12-16/h4,8,12-14H,5-7,9-11H2,1-3H3,(H2,28,35)(H,30,31)
• InChIKey: JCGSQKPDVVKVLE-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 151.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.01
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[2-carbamoyl-6-(2-chloro-4-pyridinyl)imidazo[1,2-a]pyrazin-8-yl]amino]ethyl]-4-cyanopiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[[2-carbamoyl-6-(2-chloro-4-pyridinyl)imidazo[1,2-a]pyrazin-8-yl]amino]ethyl]-4-cyanopiperidine-1-carboxylate (CID 164945308) is tert-butyl 4-[2-[[2-carbamoyl-6-(2-chloro-4-pyridinyl)imidazo[1,2-a]pyrazin-8-yl]amino]ethyl]-4-cyanopiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[[2-carbamoyl-6-(2-chloro-4-pyridinyl)imidazo[1,2-a]pyrazin-8-yl]amino]ethyl]-4-cyanopiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[[2-carbamoyl-6-(2-chloro-4-pyridinyl)imidazo[1,2-a]pyrazin-8-yl]amino]ethyl]-4-cyanopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C#N)(CCNc2nc(-c3ccnc(Cl)c3)cn3cc(C(N)=O)nc23)CC1.

What is the InChIKey of tert-butyl 4-[2-[[2-carbamoyl-6-(2-chloro-4-pyridinyl)imidazo[1,2-a]pyrazin-8-yl]amino]ethyl]-4-cyanopiperidine-1-carboxylate?

The InChIKey is JCGSQKPDVVKVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN8O3/c1-24(2,3)37-23(36)33-10-6-25(15-27,7-11-33)5-9-30-21-22-32-18(20(28)35)14-34(22)13-17(31-21)16-4-8-29-19(26)12-16/h4,8,12-14H,5-7,9-11H2,1-3H3,(H2,28,35)(H,30,31).

What are the key properties of tert-butyl 4-[2-[[2-carbamoyl-6-(2-chloro-4-pyridinyl)imidazo[1,2-a]pyrazin-8-yl]amino]ethyl]-4-cyanopiperidine-1-carboxylate?

tert-butyl 4-[2-[[2-carbamoyl-6-(2-chloro-4-pyridinyl)imidazo[1,2-a]pyrazin-8-yl]amino]ethyl]-4-cyanopiperidine-1-carboxylate has a molecular weight of 525.01 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[[2-carbamoyl-6-(2-chloro-4-pyridinyl)imidazo[1,2-a]pyrazin-8-yl]amino]ethyl]-4-cyanopiperidine-1-carboxylate is sourced from PubChem (CID 164945308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).