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

C33H48F3N7O3 — CID 156843751

IUPACacetonitrile;tert-butyl 4-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;ethane
SMILESCC.CC#N.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3)n1)C(C(F)(F)F)N(Cc1ccccc1)C2
InChIInChI=1S/C29H39F3N6O3.C2H3N.C2H6/c1-28(2,3)41-27(39)37-15-13-36(14-16-37)25-23-22(33-26(34-25)40-19-21-11-8-12-35(21)4)18-38(24(23)29(30,31)32)17-20-9-6-5-7-10-20;1-2-3;1-2/h5-7,9-10,21,24H,8,11-19H2,1-4H3;1H3;1-2H3/t21-,24?;;/m0../s1
InChIKeyUZIVWBQCTBBVBR-YVTXPRSQSA-N
MW647.79 g/mol
LogP6.18
Rot. Bonds6

About acetonitrile;tert-butyl 4-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;ethane

acetonitrile;tert-butyl 4-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;ethane (PubChem CID 156843751) has the molecular formula C33H48F3N7O3 and a molecular weight of 647.79 g/mol. Its IUPAC name is acetonitrile;tert-butyl 4-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;ethane.

Molecular Properties

Compound Nameacetonitrile;tert-butyl 4-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;ethane
PubChem CID156843751
Molecular FormulaC33H48F3N7O3
Molecular Weight647.79 g/mol
Exact Mass647.38
IUPAC Nameacetonitrile;tert-butyl 4-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;ethane
SMILESCC.CC#N.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3)n1)C(C(F)(F)F)N(Cc1ccccc1)C2
InChIInChI=1S/C29H39F3N6O3.C2H3N.C2H6/c1-28(2,3)41-27(39)37-15-13-36(14-16-37)25-23-22(33-26(34-25)40-19-21-11-8-12-35(21)4)18-38(24(23)29(30,31)32)17-20-9-6-5-7-10-20;1-2-3;1-2/h5-7,9-10,21,24H,8,11-19H2,1-4H3;1H3;1-2H3/t21-,24?;;/m0../s1
InChIKeyUZIVWBQCTBBVBR-YVTXPRSQSA-N
XLogP6.18
TPSA98.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.79
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze acetonitrile;tert-butyl 4-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;ethane with MolForge

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Related Compounds

4-[6-(4-Fluoro-phenyl)-2-(2-(R)-methyl-pyrrolidin-1-yl)-pyrimidin-4-yl]-3-(R)-methyl-piperazine-1-carboxylic acid tert-butyl ester
CID 59168296
(S)-tert-butyl 2-(4-(3-ethylureido)-2-fluorophenyl)-4-(3-methylmorpholino)-5H-pyrrolo[3,4-d]pyrimidine-6-(7H)-carboxylate
CID 66678969
(S)-ethyl 2-(4-amino-2-fluorophenyl)-4-(3-methylmorpholino)-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate
CID 66679046
(S)-ethyl 2-(4-amino-3-fluorophenyl)-4-(3-methylmorpholino)-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate
CID 66679065
(S)-tert-butyl 2-(4-amino-3-fluorophenyl)-4-(3-methylmorpholino)-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate
CID 66679191
Tert-butyl 2-[4-(ethylcarbamoylamino)-3-fluorophenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 66687467
(S)-tert-butyl 2-(4-(3-ethylureido)-3-fluorophenyl)-4-(3-methylmorpholino)-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate
CID 66687468
Tert-butyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 66687720
Tert-butyl 2-(4-amino-3-fluorophenyl)-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 66688061
Tert-butyl 4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 66838896
Ethyl 2-(4-amino-2-fluorophenyl)-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 77177402
Ethyl 2-(4-amino-3-fluorophenyl)-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 77177406

Frequently Asked Questions

What is the IUPAC name of acetonitrile;tert-butyl 4-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;ethane?
The IUPAC name of acetonitrile;tert-butyl 4-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;ethane (CID 156843751) is acetonitrile;tert-butyl 4-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;ethane.
What is the SMILES notation for acetonitrile;tert-butyl 4-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;ethane?
The canonical SMILES for acetonitrile;tert-butyl 4-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;ethane is CC.CC#N.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3)n1)C(C(F)(F)F)N(Cc1ccccc1)C2.
What is the InChIKey of acetonitrile;tert-butyl 4-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;ethane?
The InChIKey is UZIVWBQCTBBVBR-YVTXPRSQSA-N. The full InChI is InChI=1S/C29H39F3N6O3.C2H3N.C2H6/c1-28(2,3)41-27(39)37-15-13-36(14-16-37)25-23-22(33-26(34-25)40-19-21-11-8-12-35(21)4)18-38(24(23)29(30,31)32)17-20-9-6-5-7-10-20;1-2-3;1-2/h5-7,9-10,21,24H,8,11-19H2,1-4H3;1H3;1-2H3/t21-,24?;;/m0../s1.
What are the key properties of acetonitrile;tert-butyl 4-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;ethane?
acetonitrile;tert-butyl 4-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;ethane has a molecular weight of 647.79 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;tert-butyl 4-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;ethane is sourced from PubChem (CID 156843751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).