tert-butyl (3S)-3-[1-bromo-8-[(2-methoxy-4-methylphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-3-hydroxypiperidine-1-carboxylate

C25H32BrN5O4 — CID 90323699

About tert-butyl (3S)-3-[1-bromo-8-[(2-methoxy-4-methylphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-3-hydroxypiperidine-1-carboxylate

tert-butyl (3S)-3-[1-bromo-8-[(2-methoxy-4-methylphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-3-hydroxypiperidine-1-carboxylate (PubChem CID 90323699) has the molecular formula C25H32BrN5O4 and a molecular weight of 546.47 g/mol. Its IUPAC name is tert-butyl (3S)-3-[1-bromo-8-[(2-methoxy-4-methylphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[1-bromo-8-[(2-methoxy-4-methylphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-3-hydroxypiperidine-1-carboxylate
• PubChem CID: 90323699
• Molecular Formula: C25H32BrN5O4
• Molecular Weight: 546.47 g/mol
• Exact Mass: 545.16
• IUPAC Name: tert-butyl (3S)-3-[1-bromo-8-[(2-methoxy-4-methylphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-3-hydroxypiperidine-1-carboxylate
• SMILES: COc1cc(C)ccc1CNc1nccn2c([C@]3(O)CCCN(C(=O)OC(C)(C)C)C3)nc(Br)c12
• InChI: InChI=1S/C25H32BrN5O4/c1-16-7-8-17(18(13-16)34-5)14-28-21-19-20(26)29-22(31(19)12-10-27-21)25(33)9-6-11-30(15-25)23(32)35-24(2,3)4/h7-8,10,12-13,33H,6,9,11,14-15H2,1-5H3,(H,27,28)/t25-/m0/s1
• InChIKey: JQDHOXCCZZICQJ-VWLOTQADSA-N
• XLogP: 4.64
• TPSA: 101.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.47
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[1-bromo-8-[(2-methoxy-4-methylphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-3-hydroxypiperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[1-bromo-8-[(2-methoxy-4-methylphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-3-hydroxypiperidine-1-carboxylate (CID 90323699) is tert-butyl (3S)-3-[1-bromo-8-[(2-methoxy-4-methylphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-3-hydroxypiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[1-bromo-8-[(2-methoxy-4-methylphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-3-hydroxypiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[1-bromo-8-[(2-methoxy-4-methylphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-3-hydroxypiperidine-1-carboxylate is COc1cc(C)ccc1CNc1nccn2c([C@]3(O)CCCN(C(=O)OC(C)(C)C)C3)nc(Br)c12.

What is the InChIKey of tert-butyl (3S)-3-[1-bromo-8-[(2-methoxy-4-methylphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-3-hydroxypiperidine-1-carboxylate?

The InChIKey is JQDHOXCCZZICQJ-VWLOTQADSA-N. The full InChI is InChI=1S/C25H32BrN5O4/c1-16-7-8-17(18(13-16)34-5)14-28-21-19-20(26)29-22(31(19)12-10-27-21)25(33)9-6-11-30(15-25)23(32)35-24(2,3)4/h7-8,10,12-13,33H,6,9,11,14-15H2,1-5H3,(H,27,28)/t25-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[1-bromo-8-[(2-methoxy-4-methylphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-3-hydroxypiperidine-1-carboxylate?

tert-butyl (3S)-3-[1-bromo-8-[(2-methoxy-4-methylphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-3-hydroxypiperidine-1-carboxylate has a molecular weight of 546.47 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[1-bromo-8-[(2-methoxy-4-methylphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 90323699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).