2-[(2S)-4-[6-[(5-fluoro-2-propan-2-ylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C31H40FN7O2 — CID 156843347

IUPAC2-[(2S)-4-[6-[(5-fluoro-2-propan-2-ylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(Cc2cc(F)ccc2C(C)C)C3)C[C@@H]1CC#N
InChIInChI=1S/C31H40FN7O2/c1-5-29(40)39-14-13-38(17-24(39)10-11-33)30-27-18-37(16-22-15-23(32)8-9-26(22)21(2)3)19-28(27)34-31(35-30)41-20-25-7-6-12-36(25)4/h5,8-9,15,21,24-25H,1,6-7,10,12-14,16-20H2,2-4H3/t24-,25-/m0/s1
InChIKeyVHXHQNXRKQTVKK-DQEYMECFSA-N
MW561.71 g/mol
LogP3.84
Rot. Bonds9

About 2-[(2S)-4-[6-[(5-fluoro-2-propan-2-ylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[6-[(5-fluoro-2-propan-2-ylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 156843347) has the molecular formula C31H40FN7O2 and a molecular weight of 561.71 g/mol. Its IUPAC name is 2-[(2S)-4-[6-[(5-fluoro-2-propan-2-ylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[6-[(5-fluoro-2-propan-2-ylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID156843347
Molecular FormulaC31H40FN7O2
Molecular Weight561.71 g/mol
Exact Mass561.32
IUPAC Name2-[(2S)-4-[6-[(5-fluoro-2-propan-2-ylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(Cc2cc(F)ccc2C(C)C)C3)C[C@@H]1CC#N
InChIInChI=1S/C31H40FN7O2/c1-5-29(40)39-14-13-38(17-24(39)10-11-33)30-27-18-37(16-22-15-23(32)8-9-26(22)21(2)3)19-28(27)34-31(35-30)41-20-25-7-6-12-36(25)4/h5,8-9,15,21,24-25H,1,6-7,10,12-14,16-20H2,2-4H3/t24-,25-/m0/s1
InChIKeyVHXHQNXRKQTVKK-DQEYMECFSA-N
XLogP3.84
TPSA88.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.71
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(2S)-4-[6-[(5-fluoro-2-propan-2-ylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[6-[(5-fluoro-2-propan-2-ylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[6-[(5-fluoro-2-propan-2-ylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 156843347) is 2-[(2S)-4-[6-[(5-fluoro-2-propan-2-ylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[6-[(5-fluoro-2-propan-2-ylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[6-[(5-fluoro-2-propan-2-ylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(Cc2cc(F)ccc2C(C)C)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[6-[(5-fluoro-2-propan-2-ylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is VHXHQNXRKQTVKK-DQEYMECFSA-N. The full InChI is InChI=1S/C31H40FN7O2/c1-5-29(40)39-14-13-38(17-24(39)10-11-33)30-27-18-37(16-22-15-23(32)8-9-26(22)21(2)3)19-28(27)34-31(35-30)41-20-25-7-6-12-36(25)4/h5,8-9,15,21,24-25H,1,6-7,10,12-14,16-20H2,2-4H3/t24-,25-/m0/s1.
What are the key properties of 2-[(2S)-4-[6-[(5-fluoro-2-propan-2-ylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
2-[(2S)-4-[6-[(5-fluoro-2-propan-2-ylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 561.71 g/mol, XLogP of 3.84, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[6-[(5-fluoro-2-propan-2-ylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 156843347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).