1-[(2R)-4-[6-[(2-hydroxy-6-methylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C29H37N7O3 — CID 157433063

About 1-[(2R)-4-[6-[(2-hydroxy-6-methylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[6-[(2-hydroxy-6-methylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 157433063) has the molecular formula C29H37N7O3 and a molecular weight of 531.66 g/mol. Its IUPAC name is 1-[(2R)-4-[6-[(2-hydroxy-6-methylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[6-[(2-hydroxy-6-methylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 157433063
• Molecular Formula: C29H37N7O3
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.30
• IUPAC Name: 1-[(2R)-4-[6-[(2-hydroxy-6-methylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(Cc2c(C)cccc2O)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C29H37N7O3/c1-5-27(38)36-13-12-35(15-22(36)14-30-3)28-24-17-34(16-23-20(2)8-6-10-26(23)37)18-25(24)31-29(32-28)39-19-21-9-7-11-33(21)4/h5-6,8,10,21-22,37H,1,7,9,11-19H2,2,4H3/t21-,22-/m0/s1
• InChIKey: BQTVOMWHMHBDLG-VXKWHMMOSA-N
• XLogP: 2.60
• TPSA: 89.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[6-[(2-hydroxy-6-methylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[6-[(2-hydroxy-6-methylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 157433063) is 1-[(2R)-4-[6-[(2-hydroxy-6-methylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-4-[6-[(2-hydroxy-6-methylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[6-[(2-hydroxy-6-methylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(Cc2c(C)cccc2O)C3)CCN1C(=O)C=C.

What is the InChIKey of 1-[(2R)-4-[6-[(2-hydroxy-6-methylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is BQTVOMWHMHBDLG-VXKWHMMOSA-N. The full InChI is InChI=1S/C29H37N7O3/c1-5-27(38)36-13-12-35(15-22(36)14-30-3)28-24-17-34(16-23-20(2)8-6-10-26(23)37)18-25(24)31-29(32-28)39-19-21-9-7-11-33(21)4/h5-6,8,10,21-22,37H,1,7,9,11-19H2,2,4H3/t21-,22-/m0/s1.

What are the key properties of 1-[(2R)-4-[6-[(2-hydroxy-6-methylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

1-[(2R)-4-[6-[(2-hydroxy-6-methylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 531.66 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[6-[(2-hydroxy-6-methylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 157433063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).