tert-butyl (2R,5R)-2-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-5-[[(2-methoxy-2-oxoethyl)-propan-2-ylamino]methyl]morpholine-4-carboxylate

C31H43BrN6O7 — CID 121457176

About tert-butyl (2R,5R)-2-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-5-[[(2-methoxy-2-oxoethyl)-propan-2-ylamino]methyl]morpholine-4-carboxylate

tert-butyl (2R,5R)-2-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-5-[[(2-methoxy-2-oxoethyl)-propan-2-ylamino]methyl]morpholine-4-carboxylate (PubChem CID 121457176) has the molecular formula C31H43BrN6O7 and a molecular weight of 691.62 g/mol. Its IUPAC name is tert-butyl (2R,5R)-2-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-5-[[(2-methoxy-2-oxoethyl)-propan-2-ylamino]methyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5R)-2-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-5-[[(2-methoxy-2-oxoethyl)-propan-2-ylamino]methyl]morpholine-4-carboxylate
• PubChem CID: 121457176
• Molecular Formula: C31H43BrN6O7
• Molecular Weight: 691.62 g/mol
• Exact Mass: 690.24
• IUPAC Name: tert-butyl (2R,5R)-2-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-5-[[(2-methoxy-2-oxoethyl)-propan-2-ylamino]methyl]morpholine-4-carboxylate
• SMILES: COC(=O)CN(C[C@@H]1CO[C@@H](c2nc(Br)c3c(NCc4ccc(OC)cc4OC)nccn23)CN1C(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C31H43BrN6O7/c1-19(2)36(17-25(39)43-8)15-21-18-44-24(16-38(21)30(40)45-31(3,4)5)29-35-27(32)26-28(33-11-12-37(26)29)34-14-20-9-10-22(41-6)13-23(20)42-7/h9-13,19,21,24H,14-18H2,1-8H3,(H,33,34)/t21-,24-/m1/s1
• InChIKey: LSFFVYXXBVMYFW-ZJSXRUAMSA-N
• XLogP: 4.68
• TPSA: 128.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.62
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-2-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-5-[[(2-methoxy-2-oxoethyl)-propan-2-ylamino]methyl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl (2R,5R)-2-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-5-[[(2-methoxy-2-oxoethyl)-propan-2-ylamino]methyl]morpholine-4-carboxylate (CID 121457176) is tert-butyl (2R,5R)-2-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-5-[[(2-methoxy-2-oxoethyl)-propan-2-ylamino]methyl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl (2R,5R)-2-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-5-[[(2-methoxy-2-oxoethyl)-propan-2-ylamino]methyl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl (2R,5R)-2-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-5-[[(2-methoxy-2-oxoethyl)-propan-2-ylamino]methyl]morpholine-4-carboxylate is COC(=O)CN(C[C@@H]1CO[C@@H](c2nc(Br)c3c(NCc4ccc(OC)cc4OC)nccn23)CN1C(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of tert-butyl (2R,5R)-2-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-5-[[(2-methoxy-2-oxoethyl)-propan-2-ylamino]methyl]morpholine-4-carboxylate?

The InChIKey is LSFFVYXXBVMYFW-ZJSXRUAMSA-N. The full InChI is InChI=1S/C31H43BrN6O7/c1-19(2)36(17-25(39)43-8)15-21-18-44-24(16-38(21)30(40)45-31(3,4)5)29-35-27(32)26-28(33-11-12-37(26)29)34-14-20-9-10-22(41-6)13-23(20)42-7/h9-13,19,21,24H,14-18H2,1-8H3,(H,33,34)/t21-,24-/m1/s1.

What are the key properties of tert-butyl (2R,5R)-2-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-5-[[(2-methoxy-2-oxoethyl)-propan-2-ylamino]methyl]morpholine-4-carboxylate?

tert-butyl (2R,5R)-2-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-5-[[(2-methoxy-2-oxoethyl)-propan-2-ylamino]methyl]morpholine-4-carboxylate has a molecular weight of 691.62 g/mol, XLogP of 4.68, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5R)-2-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-5-[[(2-methoxy-2-oxoethyl)-propan-2-ylamino]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 121457176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).