4-[[2-[(4-methoxyphenyl)methyl]-1',7-dimethyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]pyrimidine-5-carbonitrile

C27H28N6O2 — CID 129071722

About 4-[[2-[(4-methoxyphenyl)methyl]-1',7-dimethyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]pyrimidine-5-carbonitrile

4-[[2-[(4-methoxyphenyl)methyl]-1',7-dimethyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]pyrimidine-5-carbonitrile (PubChem CID 129071722) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 4-[[2-[(4-methoxyphenyl)methyl]-1',7-dimethyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[[2-[(4-methoxyphenyl)methyl]-1',7-dimethyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]pyrimidine-5-carbonitrile
• PubChem CID: 129071722
• Molecular Formula: C27H28N6O2
• Molecular Weight: 468.56 g/mol
• Exact Mass: 468.23
• IUPAC Name: 4-[[2-[(4-methoxyphenyl)methyl]-1',7-dimethyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]pyrimidine-5-carbonitrile
• SMILES: COc1ccc(CN2C(=O)c3c(C)cc(Nc4ncncc4C#N)cc3C23CCN(C)CC3)cc1
• InChI: InChI=1S/C27H28N6O2/c1-18-12-21(31-25-20(14-28)15-29-17-30-25)13-23-24(18)26(34)33(27(23)8-10-32(2)11-9-27)16-19-4-6-22(35-3)7-5-19/h4-7,12-13,15,17H,8-11,16H2,1-3H3,(H,29,30,31)
• InChIKey: HESOOXKVBNCJCK-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 94.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.56
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-methoxyphenyl)methyl]-1',7-dimethyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]pyrimidine-5-carbonitrile?

The IUPAC name of 4-[[2-[(4-methoxyphenyl)methyl]-1',7-dimethyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]pyrimidine-5-carbonitrile (CID 129071722) is 4-[[2-[(4-methoxyphenyl)methyl]-1',7-dimethyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[[2-[(4-methoxyphenyl)methyl]-1',7-dimethyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-[[2-[(4-methoxyphenyl)methyl]-1',7-dimethyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]pyrimidine-5-carbonitrile is COc1ccc(CN2C(=O)c3c(C)cc(Nc4ncncc4C#N)cc3C23CCN(C)CC3)cc1.

What is the InChIKey of 4-[[2-[(4-methoxyphenyl)methyl]-1',7-dimethyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]pyrimidine-5-carbonitrile?

The InChIKey is HESOOXKVBNCJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-18-12-21(31-25-20(14-28)15-29-17-30-25)13-23-24(18)26(34)33(27(23)8-10-32(2)11-9-27)16-19-4-6-22(35-3)7-5-19/h4-7,12-13,15,17H,8-11,16H2,1-3H3,(H,29,30,31).

What are the key properties of 4-[[2-[(4-methoxyphenyl)methyl]-1',7-dimethyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]pyrimidine-5-carbonitrile?

4-[[2-[(4-methoxyphenyl)methyl]-1',7-dimethyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]pyrimidine-5-carbonitrile has a molecular weight of 468.56 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(4-methoxyphenyl)methyl]-1',7-dimethyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 129071722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).