tert-butyl 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

C23H33F3N6O4 — CID 166819396

IUPACtert-butyl 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
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3)n1)CN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C23H33F3N6O4/c1-22(2,3)36-21(34)31-10-8-30(9-11-31)18-16-12-32(19(33)23(24,25)26)13-17(16)27-20(28-18)35-14-15-6-5-7-29(15)4/h15H,5-14H2,1-4H3/t15-/m0/s1
InChIKeyXETVOKWREGKIIG-HNNXBMFYSA-N
MW514.55 g/mol
LogP2.41
Rot. Bonds4

About tert-butyl 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 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 166819396) has the molecular formula C23H33F3N6O4 and a molecular weight of 514.55 g/mol. Its IUPAC name is tert-butyl 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 Nametert-butyl 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 CID166819396
Molecular FormulaC23H33F3N6O4
Molecular Weight514.55 g/mol
Exact Mass514.25
IUPAC Nametert-butyl 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
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3)n1)CN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C23H33F3N6O4/c1-22(2,3)36-21(34)31-10-8-30(9-11-31)18-16-12-32(19(33)23(24,25)26)13-17(16)27-20(28-18)35-14-15-6-5-7-29(15)4/h15H,5-14H2,1-4H3/t15-/m0/s1
InChIKeyXETVOKWREGKIIG-HNNXBMFYSA-N
XLogP2.41
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.55
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 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 with MolForge

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Related Compounds

2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[1-[(2S)-1-methylpyrrolidin-2-yl]ethenoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 156843215
2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 156843502
Tert-butyl 2-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 157023417
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
2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 158803429
tert-butyl 4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 162467073
tert-butyl 2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 166141677
tert-butyl 2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-4-[(3S)-3-methylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 166141796
4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-N,N-dimethyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-sulfonamide
CID 166818532
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
tert-butyl 2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 167284400
tert-butyl 2-[[1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 175539374

Frequently Asked Questions

What is the IUPAC name of tert-butyl 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 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 166819396) is tert-butyl 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 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 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)CC3)n1)CN(C(=O)C(F)(F)F)C2.
What is the InChIKey of tert-butyl 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 XETVOKWREGKIIG-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H33F3N6O4/c1-22(2,3)36-21(34)31-10-8-30(9-11-31)18-16-12-32(19(33)23(24,25)26)13-17(16)27-20(28-18)35-14-15-6-5-7-29(15)4/h15H,5-14H2,1-4H3/t15-/m0/s1.
What are the key properties of tert-butyl 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 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 514.55 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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 166819396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).