tert-butyl 4-[7'-(3-bromo-2-cyanophenyl)-6'-oxospiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]piperidine-1-carboxylate

C28H32BrN5O3 — CID 171104441

About tert-butyl 4-[7'-(3-bromo-2-cyanophenyl)-6'-oxospiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]piperidine-1-carboxylate

tert-butyl 4-[7'-(3-bromo-2-cyanophenyl)-6'-oxospiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]piperidine-1-carboxylate (PubChem CID 171104441) has the molecular formula C28H32BrN5O3 and a molecular weight of 566.50 g/mol. Its IUPAC name is tert-butyl 4-[7'-(3-bromo-2-cyanophenyl)-6'-oxospiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[7'-(3-bromo-2-cyanophenyl)-6'-oxospiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]piperidine-1-carboxylate
• PubChem CID: 171104441
• Molecular Formula: C28H32BrN5O3
• Molecular Weight: 566.50 g/mol
• Exact Mass: 565.17
• IUPAC Name: tert-butyl 4-[7'-(3-bromo-2-cyanophenyl)-6'-oxospiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2ncc3c(n2)N(c2cccc(Br)c2C#N)C(=O)C32CCCCC2)CC1
• InChI: InChI=1S/C28H32BrN5O3/c1-27(2,3)37-26(36)33-14-10-18(11-15-33)23-31-17-20-24(32-23)34(22-9-7-8-21(29)19(22)16-30)25(35)28(20)12-5-4-6-13-28/h7-9,17-18H,4-6,10-15H2,1-3H3
• InChIKey: WLZGBIXMPMKFSY-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 99.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.50
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7'-(3-bromo-2-cyanophenyl)-6'-oxospiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[7'-(3-bromo-2-cyanophenyl)-6'-oxospiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]piperidine-1-carboxylate (CID 171104441) is tert-butyl 4-[7'-(3-bromo-2-cyanophenyl)-6'-oxospiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[7'-(3-bromo-2-cyanophenyl)-6'-oxospiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[7'-(3-bromo-2-cyanophenyl)-6'-oxospiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ncc3c(n2)N(c2cccc(Br)c2C#N)C(=O)C32CCCCC2)CC1.

What is the InChIKey of tert-butyl 4-[7'-(3-bromo-2-cyanophenyl)-6'-oxospiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]piperidine-1-carboxylate?

The InChIKey is WLZGBIXMPMKFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrN5O3/c1-27(2,3)37-26(36)33-14-10-18(11-15-33)23-31-17-20-24(32-23)34(22-9-7-8-21(29)19(22)16-30)25(35)28(20)12-5-4-6-13-28/h7-9,17-18H,4-6,10-15H2,1-3H3.

What are the key properties of tert-butyl 4-[7'-(3-bromo-2-cyanophenyl)-6'-oxospiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]piperidine-1-carboxylate?

tert-butyl 4-[7'-(3-bromo-2-cyanophenyl)-6'-oxospiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]piperidine-1-carboxylate has a molecular weight of 566.50 g/mol, XLogP of 6.11, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7'-(3-bromo-2-cyanophenyl)-6'-oxospiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171104441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).