2,3-dihydroinden-1-one;bis(2-[(3S)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile);2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;methane;2-[(3S)-1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;prop-2-enoyl chloride

C107H120ClN29O7 — CID 159115547

About 2,3-dihydroinden-1-one;bis(2-[(3S)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile);2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;methane;2-[(3S)-1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;prop-2-enoyl chloride

2,3-dihydroinden-1-one;bis(2-[(3S)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile);2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;methane;2-[(3S)-1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;prop-2-enoyl chloride (PubChem CID 159115547) has the molecular formula C107H120ClN29O7 and a molecular weight of 1959.79 g/mol. Its IUPAC name is 2,3-dihydroinden-1-one;bis(2-[(3S)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile);2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;methane;2-[(3S)-1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: 2,3-dihydroinden-1-one;bis(2-[(3S)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile);2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;methane;2-[(3S)-1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;prop-2-enoyl chloride
• PubChem CID: 159115547
• Molecular Formula: C107H120ClN29O7
• Molecular Weight: 1959.79 g/mol
• Exact Mass: 1957.96
• IUPAC Name: 2,3-dihydroinden-1-one;bis(2-[(3S)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile);2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;methane;2-[(3S)-1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;prop-2-enoyl chloride
• SMILES: C.C.C=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(-c3nnc(C)o3)nc3c2CN(C2CCc4ccccc42)C3)C[C@@H]1CC#N.Cc1nnc(-c2nc3c(c(N4CCC[C@@H](CC#N)C4)n2)CN(C2CCc4ccccc42)C3)o1.Cc1nnc(-c2nc3c(c(N4CCC[C@@H](CC#N)C4)n2)CN(C2CCc4ccccc42)C3)o1.Cc1nnc(-c2nc3c(c(N4CCC[C@@H](CC#N)C4)n2)CNC3)o1.O=C1CCc2ccccc21
• InChI: InChI=1S/C27H28N8O2.2C25H27N7O.C16H19N7O.C9H8O.C3H3ClO.2CH4/c1-3-24(36)35-13-12-33(14-19(35)10-11-28)26-21-15-34(23-9-8-18-6-4-5-7-20(18)23)16-22(21)29-25(30-26)27-32-31-17(2)37-27;2*1-16-29-30-25(33-16)23-27-21-15-32(22-9-8-18-6-2-3-7-19(18)22)14-20(21)24(28-23)31-12-4-5-17(13-31)10-11-26;1-10-21-22-16(24-10)14-19-13-8-18-7-12(13)15(20-14)23-6-2-3-11(9-23)4-5-17;10-9-6-5-7-3-1-2-4-8(7)9;1-2-3(4)5;;/h3-7,19,23H,1,8-10,12-16H2,2H3;2*2-3,6-7,17,22H,4-5,8-10,12-15H2,1H3;11,18H,2-4,6-9H2,1H3;1-4H,5-6H2;2H,1H2;2*1H4/t19-,23?;2*17-,22?;11-;;;;/m0000..../s1
• InChIKey: KFAMDNQJWABGGM-QAIICONKSA-N
• XLogP: 16.49
• TPSA: 443.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 35
• Rotatable Bonds: 17
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1959.79
LogP ≤ 5	16.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	35

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(2-[(3S)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile);2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;methane;2-[(3S)-1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;prop-2-enoyl chloride?

The IUPAC name of 2,3-dihydroinden-1-one;bis(2-[(3S)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile);2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;methane;2-[(3S)-1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;prop-2-enoyl chloride (CID 159115547) is 2,3-dihydroinden-1-one;bis(2-[(3S)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile);2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;methane;2-[(3S)-1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;prop-2-enoyl chloride.

What is the SMILES notation for 2,3-dihydroinden-1-one;bis(2-[(3S)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile);2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;methane;2-[(3S)-1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;prop-2-enoyl chloride?

The canonical SMILES for 2,3-dihydroinden-1-one;bis(2-[(3S)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile);2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;methane;2-[(3S)-1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;prop-2-enoyl chloride is C.C.C=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(-c3nnc(C)o3)nc3c2CN(C2CCc4ccccc42)C3)C[C@@H]1CC#N.Cc1nnc(-c2nc3c(c(N4CCC[C@@H](CC#N)C4)n2)CN(C2CCc4ccccc42)C3)o1.Cc1nnc(-c2nc3c(c(N4CCC[C@@H](CC#N)C4)n2)CN(C2CCc4ccccc42)C3)o1.Cc1nnc(-c2nc3c(c(N4CCC[C@@H](CC#N)C4)n2)CNC3)o1.O=C1CCc2ccccc21.

What is the InChIKey of 2,3-dihydroinden-1-one;bis(2-[(3S)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile);2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;methane;2-[(3S)-1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;prop-2-enoyl chloride?

The InChIKey is KFAMDNQJWABGGM-QAIICONKSA-N. The full InChI is InChI=1S/C27H28N8O2.2C25H27N7O.C16H19N7O.C9H8O.C3H3ClO.2CH4/c1-3-24(36)35-13-12-33(14-19(35)10-11-28)26-21-15-34(23-9-8-18-6-4-5-7-20(18)23)16-22(21)29-25(30-26)27-32-31-17(2)37-27;2*1-16-29-30-25(33-16)23-27-21-15-32(22-9-8-18-6-2-3-7-19(18)22)14-20(21)24(28-23)31-12-4-5-17(13-31)10-11-26;1-10-21-22-16(24-10)14-19-13-8-18-7-12(13)15(20-14)23-6-2-3-11(9-23)4-5-17;10-9-6-5-7-3-1-2-4-8(7)9;1-2-3(4)5;;/h3-7,19,23H,1,8-10,12-16H2,2H3;2*2-3,6-7,17,22H,4-5,8-10,12-15H2,1H3;11,18H,2-4,6-9H2,1H3;1-4H,5-6H2;2H,1H2;2*1H4/t19-,23?;2*17-,22?;11-;;;;/m0000..../s1.

What are the key properties of 2,3-dihydroinden-1-one;bis(2-[(3S)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile);2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;methane;2-[(3S)-1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;prop-2-enoyl chloride?

2,3-dihydroinden-1-one;bis(2-[(3S)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile);2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;methane;2-[(3S)-1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;prop-2-enoyl chloride has a molecular weight of 1959.79 g/mol, XLogP of 16.49, 17 rotatable bonds, 1 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydroinden-1-one;bis(2-[(3S)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile);2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;methane;2-[(3S)-1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;prop-2-enoyl chloride is sourced from PubChem (CID 159115547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).