6-[(2,3-dimethylphenyl)methyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine

C28H38N6O — CID 167628502

About 6-[(2,3-dimethylphenyl)methyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine

6-[(2,3-dimethylphenyl)methyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine (PubChem CID 167628502) has the molecular formula C28H38N6O and a molecular weight of 474.65 g/mol. Its IUPAC name is 6-[(2,3-dimethylphenyl)methyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine.

Molecular Properties

• Compound Name: 6-[(2,3-dimethylphenyl)methyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine
• PubChem CID: 167628502
• Molecular Formula: C28H38N6O
• Molecular Weight: 474.65 g/mol
• Exact Mass: 474.31
• IUPAC Name: 6-[(2,3-dimethylphenyl)methyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine
• SMILES: [C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(Cc2cccc(C)c2C)C3)C1
• InChI: InChI=1S/C28H38N6O/c1-20-8-5-10-23(21(20)2)16-33-17-25-26(18-33)30-28(35-19-24-11-7-12-32(24)4)31-27(25)34-13-6-9-22(15-34)14-29-3/h5,8,10,22,24H,6-7,9,11-19H2,1-2,4H3/t22-,24-/m0/s1
• InChIKey: NLISRMLNICQFAJ-UPVQGACJSA-N
• XLogP: 4.22
• TPSA: 49.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.65
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(2,3-dimethylphenyl)methyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine?

The IUPAC name of 6-[(2,3-dimethylphenyl)methyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine (CID 167628502) is 6-[(2,3-dimethylphenyl)methyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine.

What is the SMILES notation for 6-[(2,3-dimethylphenyl)methyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine?

The canonical SMILES for 6-[(2,3-dimethylphenyl)methyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine is [C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(Cc2cccc(C)c2C)C3)C1.

What is the InChIKey of 6-[(2,3-dimethylphenyl)methyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine?

The InChIKey is NLISRMLNICQFAJ-UPVQGACJSA-N. The full InChI is InChI=1S/C28H38N6O/c1-20-8-5-10-23(21(20)2)16-33-17-25-26(18-33)30-28(35-19-24-11-7-12-32(24)4)31-27(25)34-13-6-9-22(15-34)14-29-3/h5,8,10,22,24H,6-7,9,11-19H2,1-2,4H3/t22-,24-/m0/s1.

What are the key properties of 6-[(2,3-dimethylphenyl)methyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine?

6-[(2,3-dimethylphenyl)methyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine has a molecular weight of 474.65 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2,3-dimethylphenyl)methyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 167628502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).