7-(2,2-dimethylpropyl)-6-[(5-methoxy-2-oxospiro[indole-3,4'-piperidine]-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile

C26H30N6O2 — CID 10004326

About 7-(2,2-dimethylpropyl)-6-[(5-methoxy-2-oxospiro[indole-3,4'-piperidine]-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile

7-(2,2-dimethylpropyl)-6-[(5-methoxy-2-oxospiro[indole-3,4'-piperidine]-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile (PubChem CID 10004326) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 7-(2,2-dimethylpropyl)-6-[(5-methoxy-2-oxospiro[indole-3,4'-piperidine]-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 7-(2,2-dimethylpropyl)-6-[(5-methoxy-2-oxospiro[indole-3,4'-piperidine]-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
• PubChem CID: 10004326
• Molecular Formula: C26H30N6O2
• Molecular Weight: 458.57 g/mol
• Exact Mass: 458.24
• IUPAC Name: 7-(2,2-dimethylpropyl)-6-[(5-methoxy-2-oxospiro[indole-3,4'-piperidine]-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
• SMILES: COc1ccc2c(c1)C1(CCNCC1)C(=O)N2Cc1cc2cnc(C#N)nc2n1CC(C)(C)C
• InChI: InChI=1S/C26H30N6O2/c1-25(2,3)16-32-18(11-17-14-29-22(13-27)30-23(17)32)15-31-21-6-5-19(34-4)12-20(21)26(24(31)33)7-9-28-10-8-26/h5-6,11-12,14,28H,7-10,15-16H2,1-4H3
• InChIKey: KNNCFAJHGHOEJI-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 96.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.57
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(2,2-dimethylpropyl)-6-[(5-methoxy-2-oxospiro[indole-3,4'-piperidine]-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?

The IUPAC name of 7-(2,2-dimethylpropyl)-6-[(5-methoxy-2-oxospiro[indole-3,4'-piperidine]-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile (CID 10004326) is 7-(2,2-dimethylpropyl)-6-[(5-methoxy-2-oxospiro[indole-3,4'-piperidine]-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile.

What is the SMILES notation for 7-(2,2-dimethylpropyl)-6-[(5-methoxy-2-oxospiro[indole-3,4'-piperidine]-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?

The canonical SMILES for 7-(2,2-dimethylpropyl)-6-[(5-methoxy-2-oxospiro[indole-3,4'-piperidine]-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile is COc1ccc2c(c1)C1(CCNCC1)C(=O)N2Cc1cc2cnc(C#N)nc2n1CC(C)(C)C.

What is the InChIKey of 7-(2,2-dimethylpropyl)-6-[(5-methoxy-2-oxospiro[indole-3,4'-piperidine]-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?

The InChIKey is KNNCFAJHGHOEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-25(2,3)16-32-18(11-17-14-29-22(13-27)30-23(17)32)15-31-21-6-5-19(34-4)12-20(21)26(24(31)33)7-9-28-10-8-26/h5-6,11-12,14,28H,7-10,15-16H2,1-4H3.

What are the key properties of 7-(2,2-dimethylpropyl)-6-[(5-methoxy-2-oxospiro[indole-3,4'-piperidine]-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?

7-(2,2-dimethylpropyl)-6-[(5-methoxy-2-oxospiro[indole-3,4'-piperidine]-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile has a molecular weight of 458.57 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2,2-dimethylpropyl)-6-[(5-methoxy-2-oxospiro[indole-3,4'-piperidine]-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 10004326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).