2-[(2S)-4-[6-[(6-ethyl-3-hydroxy-2-methylphenyl)methyl]-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

C31H40FN7O3 — CID 156843266

IUPAC2-[(2S)-4-[6-[(6-ethyl-3-hydroxy-2-methylphenyl)methyl]-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
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(Cc2c(CC)ccc(O)c2C)C3)C[C@@H]1CC#N
InChIInChI=1S/C31H40FN7O3/c1-5-22-8-9-28(40)20(2)25(22)16-37-17-26-27(18-37)34-31(42-19-24-7-6-12-36(24)4)35-29(26)38-13-14-39(30(41)21(3)32)23(15-38)10-11-33/h8-9,23-24,40H,3,5-7,10,12-19H2,1-2,4H3/t23-,24-/m0/s1
InChIKeyTZYITNTZIQIEKV-ZEQRLZLVSA-N
MW577.71 g/mol
LogP3.46
Rot. Bonds9

About 2-[(2S)-4-[6-[(6-ethyl-3-hydroxy-2-methylphenyl)methyl]-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

2-[(2S)-4-[6-[(6-ethyl-3-hydroxy-2-methylphenyl)methyl]-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 (PubChem CID 156843266) has the molecular formula C31H40FN7O3 and a molecular weight of 577.71 g/mol. Its IUPAC name is 2-[(2S)-4-[6-[(6-ethyl-3-hydroxy-2-methylphenyl)methyl]-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.

Molecular Properties

Compound Name2-[(2S)-4-[6-[(6-ethyl-3-hydroxy-2-methylphenyl)methyl]-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
PubChem CID156843266
Molecular FormulaC31H40FN7O3
Molecular Weight577.71 g/mol
Exact Mass577.32
IUPAC Name2-[(2S)-4-[6-[(6-ethyl-3-hydroxy-2-methylphenyl)methyl]-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
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(Cc2c(CC)ccc(O)c2C)C3)C[C@@H]1CC#N
InChIInChI=1S/C31H40FN7O3/c1-5-22-8-9-28(40)20(2)25(22)16-37-17-26-27(18-37)34-31(42-19-24-7-6-12-36(24)4)35-29(26)38-13-14-39(30(41)21(3)32)23(15-38)10-11-33/h8-9,23-24,40H,3,5-7,10,12-19H2,1-2,4H3/t23-,24-/m0/s1
InChIKeyTZYITNTZIQIEKV-ZEQRLZLVSA-N
XLogP3.46
TPSA109.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.71
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(2S)-4-[6-[(6-ethyl-3-hydroxy-2-methylphenyl)methyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[6-[(6-ethyl-3-hydroxy-2-methylphenyl)methyl]-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?
The IUPAC name of 2-[(2S)-4-[6-[(6-ethyl-3-hydroxy-2-methylphenyl)methyl]-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 156843266) is 2-[(2S)-4-[6-[(6-ethyl-3-hydroxy-2-methylphenyl)methyl]-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.
What is the SMILES notation for 2-[(2S)-4-[6-[(6-ethyl-3-hydroxy-2-methylphenyl)methyl]-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?
The canonical SMILES for 2-[(2S)-4-[6-[(6-ethyl-3-hydroxy-2-methylphenyl)methyl]-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 is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(Cc2c(CC)ccc(O)c2C)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[6-[(6-ethyl-3-hydroxy-2-methylphenyl)methyl]-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?
The InChIKey is TZYITNTZIQIEKV-ZEQRLZLVSA-N. The full InChI is InChI=1S/C31H40FN7O3/c1-5-22-8-9-28(40)20(2)25(22)16-37-17-26-27(18-37)34-31(42-19-24-7-6-12-36(24)4)35-29(26)38-13-14-39(30(41)21(3)32)23(15-38)10-11-33/h8-9,23-24,40H,3,5-7,10,12-19H2,1-2,4H3/t23-,24-/m0/s1.
What are the key properties of 2-[(2S)-4-[6-[(6-ethyl-3-hydroxy-2-methylphenyl)methyl]-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?
2-[(2S)-4-[6-[(6-ethyl-3-hydroxy-2-methylphenyl)methyl]-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 has a molecular weight of 577.71 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[6-[(6-ethyl-3-hydroxy-2-methylphenyl)methyl]-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 is sourced from PubChem (CID 156843266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).