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

C30H38FN7O3 — CID 156843388

IUPAC2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[6-[(5-hydroxy-2,4-dimethylphenyl)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(Cc2cc(O)c(C)cc2C)C3)C[C@@H]1CC#N
InChIInChI=1S/C30H38FN7O3/c1-19-12-20(2)27(39)13-22(19)14-36-16-25-26(17-36)33-30(41-18-24-6-5-9-35(24)4)34-28(25)37-10-11-38(29(40)21(3)31)23(15-37)7-8-32/h12-13,23-24,39H,3,5-7,9-11,14-18H2,1-2,4H3/t23-,24-/m0/s1
InChIKeyXGCYBEFXNPWELV-ZEQRLZLVSA-N
MW563.68 g/mol
LogP3.20
Rot. Bonds8

About 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[6-[(5-hydroxy-2,4-dimethylphenyl)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-[(5-hydroxy-2,4-dimethylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 156843388) has the molecular formula C30H38FN7O3 and a molecular weight of 563.68 g/mol. Its IUPAC name is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[6-[(5-hydroxy-2,4-dimethylphenyl)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-[(5-hydroxy-2,4-dimethylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
PubChem CID156843388
Molecular FormulaC30H38FN7O3
Molecular Weight563.68 g/mol
Exact Mass563.30
IUPAC Name2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[6-[(5-hydroxy-2,4-dimethylphenyl)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(Cc2cc(O)c(C)cc2C)C3)C[C@@H]1CC#N
InChIInChI=1S/C30H38FN7O3/c1-19-12-20(2)27(39)13-22(19)14-36-16-25-26(17-36)33-30(41-18-24-6-5-9-35(24)4)34-28(25)37-10-11-38(29(40)21(3)31)23(15-37)7-8-32/h12-13,23-24,39H,3,5-7,9-11,14-18H2,1-2,4H3/t23-,24-/m0/s1
InChIKeyXGCYBEFXNPWELV-ZEQRLZLVSA-N
XLogP3.20
TPSA109.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.68
LogP ≤ 53.20
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-[(5-hydroxy-2,4-dimethylphenyl)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-[(5-hydroxy-2,4-dimethylphenyl)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-[(5-hydroxy-2,4-dimethylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 156843388) is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[6-[(5-hydroxy-2,4-dimethylphenyl)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-[(5-hydroxy-2,4-dimethylphenyl)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-[(5-hydroxy-2,4-dimethylphenyl)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(Cc2cc(O)c(C)cc2C)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[6-[(5-hydroxy-2,4-dimethylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The InChIKey is XGCYBEFXNPWELV-ZEQRLZLVSA-N. The full InChI is InChI=1S/C30H38FN7O3/c1-19-12-20(2)27(39)13-22(19)14-36-16-25-26(17-36)33-30(41-18-24-6-5-9-35(24)4)34-28(25)37-10-11-38(29(40)21(3)31)23(15-37)7-8-32/h12-13,23-24,39H,3,5-7,9-11,14-18H2,1-2,4H3/t23-,24-/m0/s1.
What are the key properties of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[6-[(5-hydroxy-2,4-dimethylphenyl)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-[(5-hydroxy-2,4-dimethylphenyl)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 563.68 g/mol, XLogP of 3.20, 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-[(5-hydroxy-2,4-dimethylphenyl)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 156843388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).