tert-butyl N-bromo-N-[6-[8-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]pyrazin-2-yl]carbamate

C33H40BrN9O5 — CID 122647140

About tert-butyl N-bromo-N-[6-[8-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]pyrazin-2-yl]carbamate

tert-butyl N-bromo-N-[6-[8-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]pyrazin-2-yl]carbamate (PubChem CID 122647140) has the molecular formula C33H40BrN9O5 and a molecular weight of 722.65 g/mol. Its IUPAC name is tert-butyl N-bromo-N-[6-[8-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]pyrazin-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-bromo-N-[6-[8-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]pyrazin-2-yl]carbamate
• PubChem CID: 122647140
• Molecular Formula: C33H40BrN9O5
• Molecular Weight: 722.65 g/mol
• Exact Mass: 721.23
• IUPAC Name: tert-butyl N-bromo-N-[6-[8-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]pyrazin-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N(Br)c1cncc(-c2cn3ccnc3c(N(C(=O)OC(C)(C)C)c3ccc(N4CCN(C5COC5)CC4)cc3)n2)n1
• InChI: InChI=1S/C33H40BrN9O5/c1-32(2,3)47-30(44)42(23-9-7-22(8-10-23)39-13-15-40(16-14-39)24-20-46-21-24)29-28-36-11-12-41(28)19-26(38-29)25-17-35-18-27(37-25)43(34)31(45)48-33(4,5)6/h7-12,17-19,24H,13-16,20-21H2,1-6H3
• InChIKey: UBLFJIKUGUGXOM-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 130.76 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	722.65
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-bromo-N-[6-[8-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]pyrazin-2-yl]carbamate?

The IUPAC name of tert-butyl N-bromo-N-[6-[8-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]pyrazin-2-yl]carbamate (CID 122647140) is tert-butyl N-bromo-N-[6-[8-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]pyrazin-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-bromo-N-[6-[8-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]pyrazin-2-yl]carbamate?

The canonical SMILES for tert-butyl N-bromo-N-[6-[8-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]pyrazin-2-yl]carbamate is CC(C)(C)OC(=O)N(Br)c1cncc(-c2cn3ccnc3c(N(C(=O)OC(C)(C)C)c3ccc(N4CCN(C5COC5)CC4)cc3)n2)n1.

What is the InChIKey of tert-butyl N-bromo-N-[6-[8-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]pyrazin-2-yl]carbamate?

The InChIKey is UBLFJIKUGUGXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40BrN9O5/c1-32(2,3)47-30(44)42(23-9-7-22(8-10-23)39-13-15-40(16-14-39)24-20-46-21-24)29-28-36-11-12-41(28)19-26(38-29)25-17-35-18-27(37-25)43(34)31(45)48-33(4,5)6/h7-12,17-19,24H,13-16,20-21H2,1-6H3.

What are the key properties of tert-butyl N-bromo-N-[6-[8-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]pyrazin-2-yl]carbamate?

tert-butyl N-bromo-N-[6-[8-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]pyrazin-2-yl]carbamate has a molecular weight of 722.65 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-bromo-N-[6-[8-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]pyrazin-2-yl]carbamate is sourced from PubChem (CID 122647140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).