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-one

C30H37F3N6O2 — CID 156843576

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-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(C2CCc4ccccc42)C3)C[C@@H]1CC(F)(F)F
InChIInChI=1S/C30H37F3N6O2/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/h3-5,7,9,21-22,26H,1,6,8,10-19H2,2H3/t21-,22-,26?/m0/s1
InChIKeyNMVJDSGUPGTYKP-PFXBLUCKSA-N
MW570.66 g/mol
LogP4.11
Rot. Bonds7

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-one

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-one (PubChem CID 156843576) has the molecular formula C30H37F3N6O2 and a molecular weight of 570.66 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-one.

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-one
PubChem CID156843576
Molecular FormulaC30H37F3N6O2
Molecular Weight570.66 g/mol
Exact Mass570.29
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-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(C2CCc4ccccc42)C3)C[C@@H]1CC(F)(F)F
InChIInChI=1S/C30H37F3N6O2/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/h3-5,7,9,21-22,26H,1,6,8,10-19H2,2H3/t21-,22-,26?/m0/s1
InChIKeyNMVJDSGUPGTYKP-PFXBLUCKSA-N
XLogP4.11
TPSA65.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.66
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-one?
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-one (CID 156843576) 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-one.
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-one?
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-one 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-one?
The InChIKey is NMVJDSGUPGTYKP-PFXBLUCKSA-N. The full InChI is InChI=1S/C30H37F3N6O2/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/h3-5,7,9,21-22,26H,1,6,8,10-19H2,2H3/t21-,22-,26?/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-one?
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-one has a molecular weight of 570.66 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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-one is sourced from PubChem (CID 156843576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).