2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[6-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

C31H40FN7O3 — CID 156843647

IUPAC2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[6-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(Cc2c(C)cc(C)c(O)c2C)C3)C[C@@H]1CC#N
InChIInChI=1S/C31H40FN7O3/c1-19-13-20(2)28(40)21(3)25(19)15-37-16-26-27(17-37)34-31(42-18-24-7-6-10-36(24)5)35-29(26)38-11-12-39(30(41)22(4)32)23(14-38)8-9-33/h13,23-24,40H,4,6-8,10-12,14-18H2,1-3,5H3/t23-,24-/m0/s1
InChIKeyFZDWLZKIJQUYCT-ZEQRLZLVSA-N
MW577.71 g/mol
LogP3.51
Rot. Bonds8

About 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[6-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[6-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 156843647) has the molecular formula C31H40FN7O3 and a molecular weight of 577.71 g/mol. Its IUPAC name is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[6-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[6-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
PubChem CID156843647
Molecular FormulaC31H40FN7O3
Molecular Weight577.71 g/mol
Exact Mass577.32
IUPAC Name2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[6-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(Cc2c(C)cc(C)c(O)c2C)C3)C[C@@H]1CC#N
InChIInChI=1S/C31H40FN7O3/c1-19-13-20(2)28(40)21(3)25(19)15-37-16-26-27(17-37)34-31(42-18-24-7-6-10-36(24)5)35-29(26)38-11-12-39(30(41)22(4)32)23(14-38)8-9-33/h13,23-24,40H,4,6-8,10-12,14-18H2,1-3,5H3/t23-,24-/m0/s1
InChIKeyFZDWLZKIJQUYCT-ZEQRLZLVSA-N
XLogP3.51
TPSA109.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.71
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[6-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile 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 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[6-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[6-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 156843647) is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[6-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[6-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[6-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(Cc2c(C)cc(C)c(O)c2C)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[6-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The InChIKey is FZDWLZKIJQUYCT-ZEQRLZLVSA-N. The full InChI is InChI=1S/C31H40FN7O3/c1-19-13-20(2)28(40)21(3)25(19)15-37-16-26-27(17-37)34-31(42-18-24-7-6-10-36(24)5)35-29(26)38-11-12-39(30(41)22(4)32)23(14-38)8-9-33/h13,23-24,40H,4,6-8,10-12,14-18H2,1-3,5H3/t23-,24-/m0/s1.
What are the key properties of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[6-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[6-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 577.71 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[6-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 156843647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).