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

C33H41N9O5 — CID 118187635

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

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-[8-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]pyrazin-2-yl]carbamate (PubChem CID 118187635) has the molecular formula C33H41N9O5 and a molecular weight of 643.75 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-[8-[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-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-[8-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]pyrazin-2-yl]carbamate
• PubChem CID: 118187635
• Molecular Formula: C33H41N9O5
• Molecular Weight: 643.75 g/mol
• Exact Mass: 643.32
• IUPAC Name: tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-[8-[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(C(=O)OC(C)(C)C)c1cncc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)n1
• InChI: InChI=1S/C33H41N9O5/c1-32(2,3)46-30(43)42(31(44)47-33(4,5)6)27-18-34-17-25(37-27)26-19-41-12-11-35-29(41)28(38-26)36-22-7-9-23(10-8-22)39-13-15-40(16-14-39)24-20-45-21-24/h7-12,17-19,24H,13-16,20-21H2,1-6H3,(H,36,38)
• InChIKey: ZULOEGYCKUDZFY-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 139.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	643.75
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-[8-[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-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-[8-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]pyrazin-2-yl]carbamate (CID 118187635) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-[8-[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-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-[8-[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-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-[8-[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(C(=O)OC(C)(C)C)c1cncc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)n1.

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

The InChIKey is ZULOEGYCKUDZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N9O5/c1-32(2,3)46-30(43)42(31(44)47-33(4,5)6)27-18-34-17-25(37-27)26-19-41-12-11-35-29(41)28(38-26)36-22-7-9-23(10-8-22)39-13-15-40(16-14-39)24-20-45-21-24/h7-12,17-19,24H,13-16,20-21H2,1-6H3,(H,36,38).

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

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-[8-[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 643.75 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-[8-[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 118187635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).