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

C31H40FN7O3 — CID 156843231

IUPAC2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[6-[(5-hydroxy-2-propan-2-ylphenyl)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)ccc2C(C)C)C3)C[C@@H]1CC#N
InChIInChI=1S/C31H40FN7O3/c1-20(2)26-8-7-25(40)14-22(26)15-37-17-27-28(18-37)34-31(42-19-24-6-5-11-36(24)4)35-29(27)38-12-13-39(30(41)21(3)32)23(16-38)9-10-33/h7-8,14,20,23-24,40H,3,5-6,9,11-13,15-19H2,1-2,4H3/t23-,24-/m0/s1
InChIKeyKZGWBXBNSLRESX-ZEQRLZLVSA-N
MW577.71 g/mol
LogP3.71
Rot. Bonds9

About 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[6-[(5-hydroxy-2-propan-2-ylphenyl)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-propan-2-ylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 156843231) 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-[(5-hydroxy-2-propan-2-ylphenyl)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-propan-2-ylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
PubChem CID156843231
Molecular FormulaC31H40FN7O3
Molecular Weight577.71 g/mol
Exact Mass577.32
IUPAC Name2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[6-[(5-hydroxy-2-propan-2-ylphenyl)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)ccc2C(C)C)C3)C[C@@H]1CC#N
InChIInChI=1S/C31H40FN7O3/c1-20(2)26-8-7-25(40)14-22(26)15-37-17-27-28(18-37)34-31(42-19-24-6-5-11-36(24)4)35-29(27)38-12-13-39(30(41)21(3)32)23(16-38)9-10-33/h7-8,14,20,23-24,40H,3,5-6,9,11-13,15-19H2,1-2,4H3/t23-,24-/m0/s1
InChIKeyKZGWBXBNSLRESX-ZEQRLZLVSA-N
XLogP3.71
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 ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[6-[(5-hydroxy-2-propan-2-ylphenyl)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-propan-2-ylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 156843231) is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[6-[(5-hydroxy-2-propan-2-ylphenyl)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-propan-2-ylphenyl)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-propan-2-ylphenyl)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)ccc2C(C)C)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[6-[(5-hydroxy-2-propan-2-ylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The InChIKey is KZGWBXBNSLRESX-ZEQRLZLVSA-N. The full InChI is InChI=1S/C31H40FN7O3/c1-20(2)26-8-7-25(40)14-22(26)15-37-17-27-28(18-37)34-31(42-19-24-6-5-11-36(24)4)35-29(27)38-12-13-39(30(41)21(3)32)23(16-38)9-10-33/h7-8,14,20,23-24,40H,3,5-6,9,11-13,15-19H2,1-2,4H3/t23-,24-/m0/s1.
What are the key properties of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[6-[(5-hydroxy-2-propan-2-ylphenyl)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-propan-2-ylphenyl)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 3.71, 9 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-propan-2-ylphenyl)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 156843231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).