1-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-en-1-ol

C30H39F3N6O2 — CID 156843365

IUPAC1-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-en-1-ol
SMILESC=CC(O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(C2CCc4ccccc42)C3)C[C@@H]1CC(F)(F)F
InChIInChI=1S/C30H39F3N6O2/c1-3-27(40)39-14-13-37(16-22(39)15-30(31,32)33)28-24-17-38(26-11-10-20-7-4-5-9-23(20)26)18-25(24)34-29(35-28)41-19-21-8-6-12-36(21)2/h3-5,7,9,21-22,26-27,40H,1,6,8,10-19H2,2H3/t21-,22-,26?,27?/m0/s1
InChIKeyCBUDKFZUYSTNBZ-CFDLBASYSA-N
MW572.68 g/mol
LogP3.90
Rot. Bonds8

About 1-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-en-1-ol

1-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-en-1-ol (PubChem CID 156843365) has the molecular formula C30H39F3N6O2 and a molecular weight of 572.68 g/mol. Its IUPAC name is 1-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name1-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-en-1-ol
PubChem CID156843365
Molecular FormulaC30H39F3N6O2
Molecular Weight572.68 g/mol
Exact Mass572.31
IUPAC Name1-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-en-1-ol
SMILESC=CC(O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(C2CCc4ccccc42)C3)C[C@@H]1CC(F)(F)F
InChIInChI=1S/C30H39F3N6O2/c1-3-27(40)39-14-13-37(16-22(39)15-30(31,32)33)28-24-17-38(26-11-10-20-7-4-5-9-23(20)26)18-25(24)34-29(35-28)41-19-21-8-6-12-36(21)2/h3-5,7,9,21-22,26-27,40H,1,6,8,10-19H2,2H3/t21-,22-,26?,27?/m0/s1
InChIKeyCBUDKFZUYSTNBZ-CFDLBASYSA-N
XLogP3.90
TPSA68.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.68
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156204850
2-[(2S)-1-(2-fluoro-1-hydroxyprop-2-enyl)-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,3-dihydroindene-2,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile
CID 156386348
2-[(2S)-4-[2'-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile
CID 156386689
2-[(2S)-4-[4,6-difluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoro-1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile
CID 156386710
2-[4-[4,6-difluoro-2'-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile
CID 156386743
2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156843186
2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 156843217
1-[(3S)-4-[6-[(5-fluoro-2-methylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 156843220
2-[(2S)-4-[2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156843326
2-[(2S)-4-[6-[(5-fluoro-2-propan-2-ylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156843347
2-[(2S)-4-[6-[(5-fluoro-2-methylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156843360
2-[(2S)-4-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 156843383

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-en-1-ol?
The IUPAC name of 1-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-en-1-ol (CID 156843365) is 1-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-en-1-ol.
What is the SMILES notation for 1-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-en-1-ol?
The canonical SMILES for 1-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-en-1-ol is C=CC(O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(C2CCc4ccccc42)C3)C[C@@H]1CC(F)(F)F.
What is the InChIKey of 1-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-en-1-ol?
The InChIKey is CBUDKFZUYSTNBZ-CFDLBASYSA-N. The full InChI is InChI=1S/C30H39F3N6O2/c1-3-27(40)39-14-13-37(16-22(39)15-30(31,32)33)28-24-17-38(26-11-10-20-7-4-5-9-23(20)26)18-25(24)34-29(35-28)41-19-21-8-6-12-36(21)2/h3-5,7,9,21-22,26-27,40H,1,6,8,10-19H2,2H3/t21-,22-,26?,27?/m0/s1.
What are the key properties of 1-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-en-1-ol?
1-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-en-1-ol has a molecular weight of 572.68 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-en-1-ol is sourced from PubChem (CID 156843365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).