2-[(2S)-4-[6-[[2-(difluoromethoxy)-6-methylphenyl]methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C30H37F2N7O3 — CID 157105325

About 2-[(2S)-4-[6-[[2-(difluoromethoxy)-6-methylphenyl]methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[6-[[2-(difluoromethoxy)-6-methylphenyl]methyl]-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 157105325) has the molecular formula C30H37F2N7O3 and a molecular weight of 581.67 g/mol. Its IUPAC name is 2-[(2S)-4-[6-[[2-(difluoromethoxy)-6-methylphenyl]methyl]-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-[(2S)-4-[6-[[2-(difluoromethoxy)-6-methylphenyl]methyl]-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: 157105325
• Molecular Formula: C30H37F2N7O3
• Molecular Weight: 581.67 g/mol
• Exact Mass: 581.29
• IUPAC Name: 2-[(2S)-4-[6-[[2-(difluoromethoxy)-6-methylphenyl]methyl]-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(Cc2c(C)cccc2OC(F)F)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C30H37F2N7O3/c1-4-27(40)39-14-13-38(15-21(39)10-11-33)28-24-17-37(16-23-20(2)7-5-9-26(23)42-29(31)32)18-25(24)34-30(35-28)41-19-22-8-6-12-36(22)3/h4-5,7,9,21-22,29H,1,6,8,10,12-19H2,2-3H3/t21-,22-/m0/s1
• InChIKey: AGFPACGSJBKPOM-VXKWHMMOSA-N
• XLogP: 3.49
• TPSA: 98.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.67
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-(difluoromethoxy)-6-methylphenyl]methyl]-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-[(2S)-4-[6-[[2-(difluoromethoxy)-6-methylphenyl]methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 157105325) is 2-[(2S)-4-[6-[[2-(difluoromethoxy)-6-methylphenyl]methyl]-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-[(2S)-4-[6-[[2-(difluoromethoxy)-6-methylphenyl]methyl]-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-[(2S)-4-[6-[[2-(difluoromethoxy)-6-methylphenyl]methyl]-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(Cc2c(C)cccc2OC(F)F)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[6-[[2-(difluoromethoxy)-6-methylphenyl]methyl]-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 AGFPACGSJBKPOM-VXKWHMMOSA-N. The full InChI is InChI=1S/C30H37F2N7O3/c1-4-27(40)39-14-13-38(15-21(39)10-11-33)28-24-17-37(16-23-20(2)7-5-9-26(23)42-29(31)32)18-25(24)34-30(35-28)41-19-22-8-6-12-36(22)3/h4-5,7,9,21-22,29H,1,6,8,10,12-19H2,2-3H3/t21-,22-/m0/s1.

What are the key properties of 2-[(2S)-4-[6-[[2-(difluoromethoxy)-6-methylphenyl]methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[6-[[2-(difluoromethoxy)-6-methylphenyl]methyl]-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 581.67 g/mol, XLogP of 3.49, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[6-[[2-(difluoromethoxy)-6-methylphenyl]methyl]-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 157105325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).