tert-butyl 4-[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]benzoyl]piperazine-1-carboxylate

C27H27F2N7O3 — CID 139358990

About tert-butyl 4-[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]benzoyl]piperazine-1-carboxylate

tert-butyl 4-[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]benzoyl]piperazine-1-carboxylate (PubChem CID 139358990) has the molecular formula C27H27F2N7O3 and a molecular weight of 535.56 g/mol. Its IUPAC name is tert-butyl 4-[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]benzoyl]piperazine-1-carboxylate
• PubChem CID: 139358990
• Molecular Formula: C27H27F2N7O3
• Molecular Weight: 535.56 g/mol
• Exact Mass: 535.21
• IUPAC Name: tert-butyl 4-[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]benzoyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)c2cccc(-c3ccnc(-c4cnc5cnc(C(F)F)cn45)n3)c2)CC1
• InChI: InChI=1S/C27H27F2N7O3/c1-27(2,3)39-26(38)35-11-9-34(10-12-35)25(37)18-6-4-5-17(13-18)19-7-8-30-24(33-19)21-14-32-22-15-31-20(23(28)29)16-36(21)22/h4-8,13-16,23H,9-12H2,1-3H3
• InChIKey: NUQJPDCSGXHUDY-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 105.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.56
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]benzoyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]benzoyl]piperazine-1-carboxylate (CID 139358990) is tert-butyl 4-[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]benzoyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]benzoyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]benzoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2cccc(-c3ccnc(-c4cnc5cnc(C(F)F)cn45)n3)c2)CC1.

What is the InChIKey of tert-butyl 4-[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]benzoyl]piperazine-1-carboxylate?

The InChIKey is NUQJPDCSGXHUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N7O3/c1-27(2,3)39-26(38)35-11-9-34(10-12-35)25(37)18-6-4-5-17(13-18)19-7-8-30-24(33-19)21-14-32-22-15-31-20(23(28)29)16-36(21)22/h4-8,13-16,23H,9-12H2,1-3H3.

What are the key properties of tert-butyl 4-[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]benzoyl]piperazine-1-carboxylate?

tert-butyl 4-[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]benzoyl]piperazine-1-carboxylate has a molecular weight of 535.56 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 139358990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).