2-[(3S)-1-[6-(9H-fluoren-9-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[6-(9H-fluoren-9-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C66H73N13O3 — CID 167553500

About 2-[(3S)-1-[6-(9H-fluoren-9-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[6-(9H-fluoren-9-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(3S)-1-[6-(9H-fluoren-9-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[6-(9H-fluoren-9-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 167553500) has the molecular formula C66H73N13O3 and a molecular weight of 1096.40 g/mol. Its IUPAC name is 2-[(3S)-1-[6-(9H-fluoren-9-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[6-(9H-fluoren-9-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(3S)-1-[6-(9H-fluoren-9-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[6-(9H-fluoren-9-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 167553500
• Molecular Formula: C66H73N13O3
• Molecular Weight: 1096.40 g/mol
• Exact Mass: 1095.60
• IUPAC Name: 2-[(3S)-1-[6-(9H-fluoren-9-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[6-(9H-fluoren-9-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(C2c4ccccc4-c4ccccc42)C3)C[C@@H]1CC#N.CN1CCC[C@H]1COc1nc2c(c(N3CCC[C@@H](CC#N)C3)n1)CN(C1c3ccccc3-c3ccccc31)C2
• InChI: InChI=1S/C34H37N7O2.C32H36N6O/c1-3-31(42)41-18-17-39(19-23(41)14-15-35)33-29-20-40(21-30(29)36-34(37-33)43-22-24-9-8-16-38(24)2)32-27-12-6-4-10-25(27)26-11-5-7-13-28(26)32;1-36-16-7-9-23(36)21-39-32-34-29-20-38(19-28(29)31(35-32)37-17-6-8-22(18-37)14-15-33)30-26-12-4-2-10-24(26)25-11-3-5-13-27(25)30/h3-7,10-13,23-24,32H,1,8-9,14,16-22H2,2H3;2-5,10-13,22-23,30H,6-9,14,16-21H2,1H3/t23-,24-;22-,23-/m00/s1
• InChIKey: CSCYEQZYFJEQOR-PBVAJPJXSA-N
• XLogP: 9.32
• TPSA: 157.35 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.40
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[6-(9H-fluoren-9-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[6-(9H-fluoren-9-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(3S)-1-[6-(9H-fluoren-9-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[6-(9H-fluoren-9-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 167553500) is 2-[(3S)-1-[6-(9H-fluoren-9-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[6-(9H-fluoren-9-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(3S)-1-[6-(9H-fluoren-9-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[6-(9H-fluoren-9-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(3S)-1-[6-(9H-fluoren-9-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[6-(9H-fluoren-9-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(C2c4ccccc4-c4ccccc42)C3)C[C@@H]1CC#N.CN1CCC[C@H]1COc1nc2c(c(N3CCC[C@@H](CC#N)C3)n1)CN(C1c3ccccc3-c3ccccc31)C2.

What is the InChIKey of 2-[(3S)-1-[6-(9H-fluoren-9-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[6-(9H-fluoren-9-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is CSCYEQZYFJEQOR-PBVAJPJXSA-N. The full InChI is InChI=1S/C34H37N7O2.C32H36N6O/c1-3-31(42)41-18-17-39(19-23(41)14-15-35)33-29-20-40(21-30(29)36-34(37-33)43-22-24-9-8-16-38(24)2)32-27-12-6-4-10-25(27)26-11-5-7-13-28(26)32;1-36-16-7-9-23(36)21-39-32-34-29-20-38(19-28(29)31(35-32)37-17-6-8-22(18-37)14-15-33)30-26-12-4-2-10-24(26)25-11-3-5-13-27(25)30/h3-7,10-13,23-24,32H,1,8-9,14,16-22H2,2H3;2-5,10-13,22-23,30H,6-9,14,16-21H2,1H3/t23-,24-;22-,23-/m00/s1.

What are the key properties of 2-[(3S)-1-[6-(9H-fluoren-9-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[6-(9H-fluoren-9-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(3S)-1-[6-(9H-fluoren-9-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[6-(9H-fluoren-9-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 1096.40 g/mol, XLogP of 9.32, 13 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[6-(9H-fluoren-9-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[6-(9H-fluoren-9-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 167553500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).