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

C29H36FN7O3 — CID 159796089

About 2-[(2S)-4-[6-[1-(2-fluoro-6-hydroxyphenyl)ethyl]-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-[1-(2-fluoro-6-hydroxyphenyl)ethyl]-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 159796089) has the molecular formula C29H36FN7O3 and a molecular weight of 549.65 g/mol. Its IUPAC name is 2-[(2S)-4-[6-[1-(2-fluoro-6-hydroxyphenyl)ethyl]-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 Name: 2-[(2S)-4-[6-[1-(2-fluoro-6-hydroxyphenyl)ethyl]-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: 159796089
• Molecular Formula: C29H36FN7O3
• Molecular Weight: 549.65 g/mol
• Exact Mass: 549.29
• IUPAC Name: 2-[(2S)-4-[6-[1-(2-fluoro-6-hydroxyphenyl)ethyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(C(C)c2c(O)cccc2F)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C29H36FN7O3/c1-4-26(39)37-14-13-35(15-20(37)10-11-31)28-22-16-36(19(2)27-23(30)8-5-9-25(27)38)17-24(22)32-29(33-28)40-18-21-7-6-12-34(21)3/h4-5,8-9,19-21,38H,1,6-7,10,12-18H2,2-3H3/t19?,20-,21-/m0/s1
• InChIKey: NJEQPCRBFIQJTE-AKQSQHNNSA-N
• XLogP: 2.99
• TPSA: 109.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.65
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[6-[1-(2-fluoro-6-hydroxyphenyl)ethyl]-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-[1-(2-fluoro-6-hydroxyphenyl)ethyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 159796089) is 2-[(2S)-4-[6-[1-(2-fluoro-6-hydroxyphenyl)ethyl]-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-[1-(2-fluoro-6-hydroxyphenyl)ethyl]-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-[1-(2-fluoro-6-hydroxyphenyl)ethyl]-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(C(C)c2c(O)cccc2F)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[6-[1-(2-fluoro-6-hydroxyphenyl)ethyl]-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 NJEQPCRBFIQJTE-AKQSQHNNSA-N. The full InChI is InChI=1S/C29H36FN7O3/c1-4-26(39)37-14-13-35(15-20(37)10-11-31)28-22-16-36(19(2)27-23(30)8-5-9-25(27)38)17-24(22)32-29(33-28)40-18-21-7-6-12-34(21)3/h4-5,8-9,19-21,38H,1,6-7,10,12-18H2,2-3H3/t19?,20-,21-/m0/s1.

What are the key properties of 2-[(2S)-4-[6-[1-(2-fluoro-6-hydroxyphenyl)ethyl]-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-[1-(2-fluoro-6-hydroxyphenyl)ethyl]-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 549.65 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[6-[1-(2-fluoro-6-hydroxyphenyl)ethyl]-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 159796089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).