tert-butyl N-[2-[2-[[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]ethoxy]ethyl]carbamate

C30H34F2N6O5 — CID 162384897

About tert-butyl N-[2-[2-[[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]ethoxy]ethyl]carbamate (PubChem CID 162384897) has the molecular formula C30H34F2N6O5 and a molecular weight of 596.64 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]ethoxy]ethyl]carbamate
• PubChem CID: 162384897
• Molecular Formula: C30H34F2N6O5
• Molecular Weight: 596.64 g/mol
• Exact Mass: 596.26
• IUPAC Name: tert-butyl N-[2-[2-[[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]ethoxy]ethyl]carbamate
• SMILES: Cc1cc(Nc2nccn3c(-c4ccc(OC(F)F)cc4)cnc23)ccc1C(=O)NCCOCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H34F2N6O5/c1-19-17-21(7-10-23(19)27(39)34-12-15-41-16-13-35-29(40)43-30(2,3)4)37-25-26-36-18-24(38(26)14-11-33-25)20-5-8-22(9-6-20)42-28(31)32/h5-11,14,17-18,28H,12-13,15-16H2,1-4H3,(H,33,37)(H,34,39)(H,35,40)
• InChIKey: AYKTWCUXURDHAX-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 128.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.64
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]ethoxy]ethyl]carbamate (CID 162384897) is tert-butyl N-[2-[2-[[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]ethoxy]ethyl]carbamate is Cc1cc(Nc2nccn3c(-c4ccc(OC(F)F)cc4)cnc23)ccc1C(=O)NCCOCCNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[2-[[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]ethoxy]ethyl]carbamate?

The InChIKey is AYKTWCUXURDHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N6O5/c1-19-17-21(7-10-23(19)27(39)34-12-15-41-16-13-35-29(40)43-30(2,3)4)37-25-26-36-18-24(38(26)14-11-33-25)20-5-8-22(9-6-20)42-28(31)32/h5-11,14,17-18,28H,12-13,15-16H2,1-4H3,(H,33,37)(H,34,39)(H,35,40).

What are the key properties of tert-butyl N-[2-[2-[[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]ethoxy]ethyl]carbamate has a molecular weight of 596.64 g/mol, XLogP of 5.32, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]ethoxy]ethyl]carbamate is sourced from PubChem (CID 162384897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).