tert-butyl [4-[2-[3-[(5-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazin-1-yl] carbonate

C27H30N6O5 — CID 89370739

About tert-butyl [4-[2-[3-[(5-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazin-1-yl] carbonate

tert-butyl [4-[2-[3-[(5-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazin-1-yl] carbonate (PubChem CID 89370739) has the molecular formula C27H30N6O5 and a molecular weight of 518.57 g/mol. Its IUPAC name is tert-butyl [4-[2-[3-[(5-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazin-1-yl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [4-[2-[3-[(5-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazin-1-yl] carbonate
• PubChem CID: 89370739
• Molecular Formula: C27H30N6O5
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.23
• IUPAC Name: tert-butyl [4-[2-[3-[(5-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazin-1-yl] carbonate
• SMILES: Cc1ccc2oc(=O)n(Cc3cccc(-c4ncc(N5CCN(OC(=O)OC(C)(C)C)CC5)cn4)c3)c2n1
• InChI: InChI=1S/C27H30N6O5/c1-18-8-9-22-24(30-18)33(25(34)36-22)17-19-6-5-7-20(14-19)23-28-15-21(16-29-23)31-10-12-32(13-11-31)38-26(35)37-27(2,3)4/h5-9,14-16H,10-13,17H2,1-4H3
• InChIKey: XEPYMGJMBLAPDB-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 115.82 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-[2-[3-[(5-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazin-1-yl] carbonate?

The IUPAC name of tert-butyl [4-[2-[3-[(5-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazin-1-yl] carbonate (CID 89370739) is tert-butyl [4-[2-[3-[(5-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazin-1-yl] carbonate.

What is the SMILES notation for tert-butyl [4-[2-[3-[(5-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazin-1-yl] carbonate?

The canonical SMILES for tert-butyl [4-[2-[3-[(5-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazin-1-yl] carbonate is Cc1ccc2oc(=O)n(Cc3cccc(-c4ncc(N5CCN(OC(=O)OC(C)(C)C)CC5)cn4)c3)c2n1.

What is the InChIKey of tert-butyl [4-[2-[3-[(5-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazin-1-yl] carbonate?

The InChIKey is XEPYMGJMBLAPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O5/c1-18-8-9-22-24(30-18)33(25(34)36-22)17-19-6-5-7-20(14-19)23-28-15-21(16-29-23)31-10-12-32(13-11-31)38-26(35)37-27(2,3)4/h5-9,14-16H,10-13,17H2,1-4H3.

What are the key properties of tert-butyl [4-[2-[3-[(5-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazin-1-yl] carbonate?

tert-butyl [4-[2-[3-[(5-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazin-1-yl] carbonate has a molecular weight of 518.57 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [4-[2-[3-[(5-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazin-1-yl] carbonate is sourced from PubChem (CID 89370739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).