2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C31H36F3N7O2 — CID 156843481

IUPAC2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3CC(F)(F)F)nc3c2CN(C2CCc4ccccc42)C3)C[C@@H]1CC#N
InChIInChI=1S/C31H36F3N7O2/c1-2-28(42)41-15-14-38(16-22(41)11-12-35)29-25-17-40(27-10-9-21-6-3-4-8-24(21)27)18-26(25)36-30(37-29)43-19-23-7-5-13-39(23)20-31(32,33)34/h2-4,6,8,22-23,27H,1,5,7,9-11,13-20H2/t22-,23-,27?/m0/s1
InChIKeyMUCOXSLLPRNNLL-ZDNIZFJCSA-N
MW595.67 g/mol
LogP4.00
Rot. Bonds8

About 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 156843481) has the molecular formula C31H36F3N7O2 and a molecular weight of 595.67 g/mol. Its IUPAC name is 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID156843481
Molecular FormulaC31H36F3N7O2
Molecular Weight595.67 g/mol
Exact Mass595.29
IUPAC Name2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3CC(F)(F)F)nc3c2CN(C2CCc4ccccc42)C3)C[C@@H]1CC#N
InChIInChI=1S/C31H36F3N7O2/c1-2-28(42)41-15-14-38(16-22(41)11-12-35)29-25-17-40(27-10-9-21-6-3-4-8-24(21)27)18-26(25)36-30(37-29)43-19-23-7-5-13-39(23)20-31(32,33)34/h2-4,6,8,22-23,27H,1,5,7,9-11,13-20H2/t22-,23-,27?/m0/s1
InChIKeyMUCOXSLLPRNNLL-ZDNIZFJCSA-N
XLogP4.00
TPSA88.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.67
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 156843481) is 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methoxy]-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-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methoxy]-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]3CCCN3CC(F)(F)F)nc3c2CN(C2CCc4ccccc42)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is MUCOXSLLPRNNLL-ZDNIZFJCSA-N. The full InChI is InChI=1S/C31H36F3N7O2/c1-2-28(42)41-15-14-38(16-22(41)11-12-35)29-25-17-40(27-10-9-21-6-3-4-8-24(21)27)18-26(25)36-30(37-29)43-19-23-7-5-13-39(23)20-31(32,33)34/h2-4,6,8,22-23,27H,1,5,7,9-11,13-20H2/t22-,23-,27?/m0/s1.
What are the key properties of 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 595.67 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 156843481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).