tert-butyl 4-[[[6-(2-chloro-4-pyridinyl)-3-methyl-2-(methylcarbamoyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate

C25H31ClFN7O3 — CID 164945321

About tert-butyl 4-[[[6-(2-chloro-4-pyridinyl)-3-methyl-2-(methylcarbamoyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate

tert-butyl 4-[[[6-(2-chloro-4-pyridinyl)-3-methyl-2-(methylcarbamoyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate (PubChem CID 164945321) has the molecular formula C25H31ClFN7O3 and a molecular weight of 532.02 g/mol. Its IUPAC name is tert-butyl 4-[[[6-(2-chloro-4-pyridinyl)-3-methyl-2-(methylcarbamoyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[[6-(2-chloro-4-pyridinyl)-3-methyl-2-(methylcarbamoyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate
• PubChem CID: 164945321
• Molecular Formula: C25H31ClFN7O3
• Molecular Weight: 532.02 g/mol
• Exact Mass: 531.22
• IUPAC Name: tert-butyl 4-[[[6-(2-chloro-4-pyridinyl)-3-methyl-2-(methylcarbamoyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate
• SMILES: CNC(=O)c1nc2c(NCC3(F)CCN(C(=O)OC(C)(C)C)CC3)nc(-c3ccnc(Cl)c3)cn2c1C
• InChI: InChI=1S/C25H31ClFN7O3/c1-15-19(22(35)28-5)32-21-20(31-17(13-34(15)21)16-6-9-29-18(26)12-16)30-14-25(27)7-10-33(11-8-25)23(36)37-24(2,3)4/h6,9,12-13H,7-8,10-11,14H2,1-5H3,(H,28,35)(H,30,31)
• InChIKey: NRPJONJHODOLLJ-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 113.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.02
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[[[6-(2-chloro-4-pyridinyl)-3-methyl-2-(methylcarbamoyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[[6-(2-chloro-4-pyridinyl)-3-methyl-2-(methylcarbamoyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate (CID 164945321) is tert-butyl 4-[[[6-(2-chloro-4-pyridinyl)-3-methyl-2-(methylcarbamoyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[[6-(2-chloro-4-pyridinyl)-3-methyl-2-(methylcarbamoyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[[6-(2-chloro-4-pyridinyl)-3-methyl-2-(methylcarbamoyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate is CNC(=O)c1nc2c(NCC3(F)CCN(C(=O)OC(C)(C)C)CC3)nc(-c3ccnc(Cl)c3)cn2c1C.

What is the InChIKey of tert-butyl 4-[[[6-(2-chloro-4-pyridinyl)-3-methyl-2-(methylcarbamoyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate?

The InChIKey is NRPJONJHODOLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClFN7O3/c1-15-19(22(35)28-5)32-21-20(31-17(13-34(15)21)16-6-9-29-18(26)12-16)30-14-25(27)7-10-33(11-8-25)23(36)37-24(2,3)4/h6,9,12-13H,7-8,10-11,14H2,1-5H3,(H,28,35)(H,30,31).

What are the key properties of tert-butyl 4-[[[6-(2-chloro-4-pyridinyl)-3-methyl-2-(methylcarbamoyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate?

tert-butyl 4-[[[6-(2-chloro-4-pyridinyl)-3-methyl-2-(methylcarbamoyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 532.02 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[[6-(2-chloro-4-pyridinyl)-3-methyl-2-(methylcarbamoyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 164945321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).