2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-oxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C24H26N6O2 — CID 156843534

About 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-oxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-oxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 156843534) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-oxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-oxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 156843534
• Molecular Formula: C24H26N6O2
• Molecular Weight: 430.51 g/mol
• Exact Mass: 430.21
• IUPAC Name: 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-oxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(=O)[nH]c3c2CN(C2CCc4ccccc42)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C24H26N6O2/c1-2-22(31)30-12-11-28(13-17(30)9-10-25)23-19-14-29(15-20(19)26-24(32)27-23)21-8-7-16-5-3-4-6-18(16)21/h2-6,17,21H,1,7-9,11-15H2,(H,26,27,32)/t17-,21?/m0/s1
• InChIKey: BXMGTAYQUXJPQQ-PBVYKCSPSA-N
• XLogP: 1.89
• TPSA: 96.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.51
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-oxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-oxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 156843534) is 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-oxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-oxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-oxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(=O)[nH]c3c2CN(C2CCc4ccccc42)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-oxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is BXMGTAYQUXJPQQ-PBVYKCSPSA-N. The full InChI is InChI=1S/C24H26N6O2/c1-2-22(31)30-12-11-28(13-17(30)9-10-25)23-19-14-29(15-20(19)26-24(32)27-23)21-8-7-16-5-3-4-6-18(16)21/h2-6,17,21H,1,7-9,11-15H2,(H,26,27,32)/t17-,21?/m0/s1.

What are the key properties of 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-oxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-oxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 430.51 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-oxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 156843534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).