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

C32H37N7O2 — CID 166056908

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

1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(naphthalen-2-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 166056908) has the molecular formula C32H37N7O2 and a molecular weight of 551.70 g/mol. Its IUPAC name is 1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(naphthalen-2-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(naphthalen-2-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 166056908
• Molecular Formula: C32H37N7O2
• Molecular Weight: 551.70 g/mol
• Exact Mass: 551.30
• IUPAC Name: 1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(naphthalen-2-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(Cc2ccc4ccccc4c2)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C32H37N7O2/c1-4-30(40)39-15-14-38(19-27(39)17-33-2)31-28-20-37(18-23-11-12-24-8-5-6-9-25(24)16-23)21-29(28)34-32(35-31)41-22-26-10-7-13-36(26)3/h4-6,8-9,11-12,16,26-27H,1,7,10,13-15,17-22H2,3H3/t26-,27-/m0/s1
• InChIKey: CUMNKNULENFRGA-SVBPBHIXSA-N
• XLogP: 3.74
• TPSA: 69.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.70
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(naphthalen-2-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(naphthalen-2-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 166056908) is 1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(naphthalen-2-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(naphthalen-2-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(Cc2ccc4ccccc4c2)C3)CCN1C(=O)C=C.

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

The InChIKey is CUMNKNULENFRGA-SVBPBHIXSA-N. The full InChI is InChI=1S/C32H37N7O2/c1-4-30(40)39-15-14-38(19-27(39)17-33-2)31-28-20-37(18-23-11-12-24-8-5-6-9-25(24)16-23)21-29(28)34-32(35-31)41-22-26-10-7-13-36(26)3/h4-6,8-9,11-12,16,26-27H,1,7,10,13-15,17-22H2,3H3/t26-,27-/m0/s1.

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

1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(naphthalen-2-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 551.70 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(naphthalen-2-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166056908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).