tert-butyl 5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-[[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]methyl]piperidine-1-carboxylate

C31H43BrN6O6 — CID 121456275

About tert-butyl 5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-[[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]methyl]piperidine-1-carboxylate

tert-butyl 5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-[[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]methyl]piperidine-1-carboxylate (PubChem CID 121456275) has the molecular formula C31H43BrN6O6 and a molecular weight of 675.63 g/mol. Its IUPAC name is tert-butyl 5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-[[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-[[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]methyl]piperidine-1-carboxylate
• PubChem CID: 121456275
• Molecular Formula: C31H43BrN6O6
• Molecular Weight: 675.63 g/mol
• Exact Mass: 674.24
• IUPAC Name: tert-butyl 5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-[[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]methyl]piperidine-1-carboxylate
• SMILES: COC(=O)C(C)(C)NCC1CCC(c2nc(Br)c3c(NCc4ccc(OC)cc4OC)nccn23)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H43BrN6O6/c1-30(2,3)44-29(40)38-18-20(9-11-21(38)17-35-31(4,5)28(39)43-8)27-36-25(32)24-26(33-13-14-37(24)27)34-16-19-10-12-22(41-6)15-23(19)42-7/h10,12-15,20-21,35H,9,11,16-18H2,1-8H3,(H,33,34)
• InChIKey: LTGBNWKTEJZPDP-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 128.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	675.63
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-[[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-[[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]methyl]piperidine-1-carboxylate (CID 121456275) is tert-butyl 5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-[[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-[[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-[[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]methyl]piperidine-1-carboxylate is COC(=O)C(C)(C)NCC1CCC(c2nc(Br)c3c(NCc4ccc(OC)cc4OC)nccn23)CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-[[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]methyl]piperidine-1-carboxylate?

The InChIKey is LTGBNWKTEJZPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43BrN6O6/c1-30(2,3)44-29(40)38-18-20(9-11-21(38)17-35-31(4,5)28(39)43-8)27-36-25(32)24-26(33-13-14-37(24)27)34-16-19-10-12-22(41-6)15-23(19)42-7/h10,12-15,20-21,35H,9,11,16-18H2,1-8H3,(H,33,34).

What are the key properties of tert-butyl 5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-[[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]methyl]piperidine-1-carboxylate?

tert-butyl 5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-[[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 675.63 g/mol, XLogP of 5.15, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-[[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 121456275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).