2,3-dihydroinden-1-one;bis((3R)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile);(2R)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;methane;(3R)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile;prop-2-enoyl chloride

C117H156ClN25O7 — CID 159402453

About 2,3-dihydroinden-1-one;bis((3R)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile);(2R)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;methane;(3R)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile;prop-2-enoyl chloride

2,3-dihydroinden-1-one;bis((3R)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile);(2R)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;methane;(3R)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile;prop-2-enoyl chloride (PubChem CID 159402453) has the molecular formula C117H156ClN25O7 and a molecular weight of 2060.16 g/mol. Its IUPAC name is 2,3-dihydroinden-1-one;bis((3R)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile);(2R)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;methane;(3R)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: 2,3-dihydroinden-1-one;bis((3R)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile);(2R)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;methane;(3R)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile;prop-2-enoyl chloride
• PubChem CID: 159402453
• Molecular Formula: C117H156ClN25O7
• Molecular Weight: 2060.16 g/mol
• Exact Mass: 2058.23
• IUPAC Name: 2,3-dihydroinden-1-one;bis((3R)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile);(2R)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;methane;(3R)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile;prop-2-enoyl chloride
• SMILES: C.C.C.C.C=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(C2CCc4ccccc42)C3)C[C@@H]1C#N.CN1CCC[C@H]1COc1nc2c(c(N3CCC[C@@H](C#N)C3)n1)CN(C1CCc3ccccc31)C2.CN1CCC[C@H]1COc1nc2c(c(N3CCC[C@@H](C#N)C3)n1)CN(C1CCc3ccccc31)C2.CN1CCC[C@H]1COc1nc2c(c(N3CCC[C@@H](C#N)C3)n1)CNC2.O=C1CCc2ccccc21
• InChI: InChI=1S/C29H35N7O2.2C27H34N6O.C18H26N6O.C9H8O.C3H3ClO.4CH4/c1-3-27(37)36-14-13-34(16-22(36)15-30)28-24-17-35(26-11-10-20-7-4-5-9-23(20)26)18-25(24)31-29(32-28)38-19-21-8-6-12-33(21)2;2*1-31-12-5-8-21(31)18-34-27-29-24-17-33(25-11-10-20-7-2-3-9-22(20)25)16-23(24)26(30-27)32-13-4-6-19(14-28)15-32;1-23-6-3-5-14(23)12-25-18-21-16-10-20-9-15(16)17(22-18)24-7-2-4-13(8-19)11-24;10-9-6-5-7-3-1-2-4-8(7)9;1-2-3(4)5;;;;/h3-5,7,9,21-22,26H,1,6,8,10-14,16-19H2,2H3;2*2-3,7,9,19,21,25H,4-6,8,10-13,15-18H2,1H3;13-14,20H,2-7,9-12H2,1H3;1-4H,5-6H2;2H,1H2;4*1H4/t21-,22-,26?;2*19-,21-,25?;13-,14-;;;;;;/m0000....../s1
• InChIKey: LNNBRCAIOGZZOW-WOFQYQBVSA-N
• XLogP: 16.66
• TPSA: 337.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 31
• Rotatable Bonds: 21
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2060.16
LogP ≤ 5	16.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroinden-1-one;bis((3R)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile);(2R)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;methane;(3R)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile;prop-2-enoyl chloride?

The IUPAC name of 2,3-dihydroinden-1-one;bis((3R)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile);(2R)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;methane;(3R)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile;prop-2-enoyl chloride (CID 159402453) is 2,3-dihydroinden-1-one;bis((3R)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile);(2R)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;methane;(3R)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile;prop-2-enoyl chloride.

What is the SMILES notation for 2,3-dihydroinden-1-one;bis((3R)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile);(2R)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;methane;(3R)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile;prop-2-enoyl chloride?

The canonical SMILES for 2,3-dihydroinden-1-one;bis((3R)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile);(2R)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;methane;(3R)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile;prop-2-enoyl chloride is C.C.C.C.C=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(C2CCc4ccccc42)C3)C[C@@H]1C#N.CN1CCC[C@H]1COc1nc2c(c(N3CCC[C@@H](C#N)C3)n1)CN(C1CCc3ccccc31)C2.CN1CCC[C@H]1COc1nc2c(c(N3CCC[C@@H](C#N)C3)n1)CN(C1CCc3ccccc31)C2.CN1CCC[C@H]1COc1nc2c(c(N3CCC[C@@H](C#N)C3)n1)CNC2.O=C1CCc2ccccc21.

What is the InChIKey of 2,3-dihydroinden-1-one;bis((3R)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile);(2R)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;methane;(3R)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile;prop-2-enoyl chloride?

The InChIKey is LNNBRCAIOGZZOW-WOFQYQBVSA-N. The full InChI is InChI=1S/C29H35N7O2.2C27H34N6O.C18H26N6O.C9H8O.C3H3ClO.4CH4/c1-3-27(37)36-14-13-34(16-22(36)15-30)28-24-17-35(26-11-10-20-7-4-5-9-23(20)26)18-25(24)31-29(32-28)38-19-21-8-6-12-33(21)2;2*1-31-12-5-8-21(31)18-34-27-29-24-17-33(25-11-10-20-7-2-3-9-22(20)25)16-23(24)26(30-27)32-13-4-6-19(14-28)15-32;1-23-6-3-5-14(23)12-25-18-21-16-10-20-9-15(16)17(22-18)24-7-2-4-13(8-19)11-24;10-9-6-5-7-3-1-2-4-8(7)9;1-2-3(4)5;;;;/h3-5,7,9,21-22,26H,1,6,8,10-14,16-19H2,2H3;2*2-3,7,9,19,21,25H,4-6,8,10-13,15-18H2,1H3;13-14,20H,2-7,9-12H2,1H3;1-4H,5-6H2;2H,1H2;4*1H4/t21-,22-,26?;2*19-,21-,25?;13-,14-;;;;;;/m0000....../s1.

What are the key properties of 2,3-dihydroinden-1-one;bis((3R)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile);(2R)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;methane;(3R)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile;prop-2-enoyl chloride?

2,3-dihydroinden-1-one;bis((3R)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile);(2R)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;methane;(3R)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile;prop-2-enoyl chloride has a molecular weight of 2060.16 g/mol, XLogP of 16.66, 21 rotatable bonds, 1 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydroinden-1-one;bis((3R)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile);(2R)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;methane;(3R)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile;prop-2-enoyl chloride is sourced from PubChem (CID 159402453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).