1-[(2R)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C33H43N7O2 — CID 157139295

About 1-[(2R)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-(2-methylpropyl)pyrrolidin-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-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 157139295) has the molecular formula C33H43N7O2 and a molecular weight of 569.75 g/mol. Its IUPAC name is 1-[(2R)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-(2-methylpropyl)pyrrolidin-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-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 157139295
• Molecular Formula: C33H43N7O2
• Molecular Weight: 569.75 g/mol
• Exact Mass: 569.35
• IUPAC Name: 1-[(2R)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-(2-methylpropyl)pyrrolidin-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]3CCCN3CC(C)C)nc3c2CN(C2CCc4ccccc42)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C33H43N7O2/c1-5-31(41)40-16-15-38(19-26(40)17-34-4)32-28-20-39(30-13-12-24-9-6-7-11-27(24)30)21-29(28)35-33(36-32)42-22-25-10-8-14-37(25)18-23(2)3/h5-7,9,11,23,25-26,30H,1,8,10,12-22H2,2-3H3/t25-,26-,30?/m0/s1
• InChIKey: AJZRRTARGPIZDX-VSIHYXFCSA-N
• XLogP: 4.10
• TPSA: 69.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.75
LogP ≤ 5	4.10
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)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-(2-methylpropyl)pyrrolidin-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-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 157139295) is 1-[(2R)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-(2-methylpropyl)pyrrolidin-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-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-(2-methylpropyl)pyrrolidin-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-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-(2-methylpropyl)pyrrolidin-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]3CCCN3CC(C)C)nc3c2CN(C2CCc4ccccc42)C3)CCN1C(=O)C=C.

What is the InChIKey of 1-[(2R)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-(2-methylpropyl)pyrrolidin-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 AJZRRTARGPIZDX-VSIHYXFCSA-N. The full InChI is InChI=1S/C33H43N7O2/c1-5-31(41)40-16-15-38(19-26(40)17-34-4)32-28-20-39(30-13-12-24-9-6-7-11-27(24)30)21-29(28)35-33(36-32)42-22-25-10-8-14-37(25)18-23(2)3/h5-7,9,11,23,25-26,30H,1,8,10,12-22H2,2-3H3/t25-,26-,30?/m0/s1.

What are the key properties of 1-[(2R)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-(2-methylpropyl)pyrrolidin-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-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-(2-methylpropyl)pyrrolidin-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 569.75 g/mol, XLogP of 4.10, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-(2-methylpropyl)pyrrolidin-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 157139295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).