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

C23H33F3N6O4 — CID 157023501

About tert-butyl 2-[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 2-[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 157023501) has the molecular formula C23H33F3N6O4 and a molecular weight of 514.55 g/mol. Its IUPAC name is tert-butyl 2-[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 2-[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: 157023501
• Molecular Formula: C23H33F3N6O4
• Molecular Weight: 514.55 g/mol
• Exact Mass: 514.25
• IUPAC Name: tert-butyl 2-[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(C3CNCCN3C(=O)OC(C)(C)C)n1)CN(C(=O)C(F)(F)F)C2
• InChI: InChI=1S/C23H33F3N6O4/c1-22(2,3)36-21(34)32-9-7-27-10-17(32)18-15-11-31(19(33)23(24,25)26)12-16(15)28-20(29-18)35-13-14-6-5-8-30(14)4/h14,17,27H,5-13H2,1-4H3/t14-,17?/m0/s1
• InChIKey: VOFNIIGRCDVWIT-MBIQTGHCSA-N
• XLogP: 2.24
• TPSA: 100.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[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 2-[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 157023501) is tert-butyl 2-[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 2-[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 2-[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(C3CNCCN3C(=O)OC(C)(C)C)n1)CN(C(=O)C(F)(F)F)C2.

What is the InChIKey of tert-butyl 2-[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 VOFNIIGRCDVWIT-MBIQTGHCSA-N. The full InChI is InChI=1S/C23H33F3N6O4/c1-22(2,3)36-21(34)32-9-7-27-10-17(32)18-15-11-31(19(33)23(24,25)26)12-16(15)28-20(29-18)35-13-14-6-5-8-30(14)4/h14,17,27H,5-13H2,1-4H3/t14-,17?/m0/s1.

What are the key properties of tert-butyl 2-[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 2-[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 514.55 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[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 157023501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).