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

C29H34F3N7O2 — CID 156843505

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

2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-[[2-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 156843505) has the molecular formula C29H34F3N7O2 and a molecular weight of 569.63 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-[[2-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-[[2-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 156843505
• Molecular Formula: C29H34F3N7O2
• Molecular Weight: 569.63 g/mol
• Exact Mass: 569.27
• IUPAC Name: 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-[[2-(trifluoromethyl)phenyl]methyl]-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(Cc2ccccc2C(F)(F)F)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C29H34F3N7O2/c1-3-26(40)39-14-13-38(16-21(39)10-11-33)27-23-17-37(15-20-7-4-5-9-24(20)29(30,31)32)18-25(23)34-28(35-27)41-19-22-8-6-12-36(22)2/h3-5,7,9,21-22H,1,6,8,10,12-19H2,2H3/t21-,22-/m0/s1
• InChIKey: DQWSPBDMJNHLPM-VXKWHMMOSA-N
• XLogP: 3.60
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.63
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-[[2-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 156843505) is 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-[[2-(trifluoromethyl)phenyl]methyl]-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-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-[[2-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-[[2-(trifluoromethyl)phenyl]methyl]-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(Cc2ccccc2C(F)(F)F)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-[[2-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is DQWSPBDMJNHLPM-VXKWHMMOSA-N. The full InChI is InChI=1S/C29H34F3N7O2/c1-3-26(40)39-14-13-38(16-21(39)10-11-33)27-23-17-37(15-20-7-4-5-9-24(20)29(30,31)32)18-25(23)34-28(35-27)41-19-22-8-6-12-36(22)2/h3-5,7,9,21-22H,1,6,8,10,12-19H2,2H3/t21-,22-/m0/s1.

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

2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-[[2-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 569.63 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-[[2-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 156843505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).