tert-butyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C25H34F3N7O4 — CID 166819488

About tert-butyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 166819488) has the molecular formula C25H34F3N7O4 and a molecular weight of 553.59 g/mol. Its IUPAC name is tert-butyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 166819488
• Molecular Formula: C25H34F3N7O4
• Molecular Weight: 553.59 g/mol
• Exact Mass: 553.26
• IUPAC Name: tert-butyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C3)n1)CN(C(=O)C(F)(F)F)C2
• InChI: InChI=1S/C25H34F3N7O4/c1-24(2,3)39-23(37)35-11-10-33(12-16(35)7-8-29)20-18-13-34(21(36)25(26,27)28)14-19(18)30-22(31-20)38-15-17-6-5-9-32(17)4/h16-17H,5-7,9-15H2,1-4H3/t16-,17-/m0/s1
• InChIKey: XWGSDGNGOLWEAO-IRXDYDNUSA-N
• XLogP: 2.69
• TPSA: 115.13 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.59
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 166819488) is tert-butyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C3)n1)CN(C(=O)C(F)(F)F)C2.

What is the InChIKey of tert-butyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is XWGSDGNGOLWEAO-IRXDYDNUSA-N. The full InChI is InChI=1S/C25H34F3N7O4/c1-24(2,3)39-23(37)35-11-10-33(12-16(35)7-8-29)20-18-13-34(21(36)25(26,27)28)14-19(18)30-22(31-20)38-15-17-6-5-9-32(17)4/h16-17H,5-7,9-15H2,1-4H3/t16-,17-/m0/s1.

What are the key properties of tert-butyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

tert-butyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 553.59 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 166819488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).