2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[6-[2-(8-methylnaphthalen-1-yl)ethyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-propylpyrimidin-4-yl]piperazin-2-yl]acetonitrile

C36H45FN6O2 — CID 163561452

About 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[6-[2-(8-methylnaphthalen-1-yl)ethyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-propylpyrimidin-4-yl]piperazin-2-yl]acetonitrile

2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[6-[2-(8-methylnaphthalen-1-yl)ethyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-propylpyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 163561452) has the molecular formula C36H45FN6O2 and a molecular weight of 612.79 g/mol. Its IUPAC name is 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[6-[2-(8-methylnaphthalen-1-yl)ethyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-propylpyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[6-[2-(8-methylnaphthalen-1-yl)ethyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-propylpyrimidin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 163561452
• Molecular Formula: C36H45FN6O2
• Molecular Weight: 612.79 g/mol
• Exact Mass: 612.36
• IUPAC Name: 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[6-[2-(8-methylnaphthalen-1-yl)ethyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-propylpyrimidin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: CCCc1c(CCc2cccc3cccc(C)c23)nc(OC[C@@H]2CCCN2C)nc1N1CCN(C(=O)/C=C/CF)[C@@H](CC#N)C1
• InChI: InChI=1S/C36H45FN6O2/c1-4-9-31-32(17-16-28-13-6-12-27-11-5-10-26(2)34(27)28)39-36(45-25-30-14-8-21-41(30)3)40-35(31)42-22-23-43(29(24-42)18-20-38)33(44)15-7-19-37/h5-7,10-13,15,29-30H,4,8-9,14,16-19,21-25H2,1-3H3/b15-7+/t29-,30-/m0/s1
• InChIKey: FRNZYTJWWVBYJZ-XZYLPBKZSA-N
• XLogP: 5.61
• TPSA: 85.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.79
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[6-[2-(8-methylnaphthalen-1-yl)ethyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-propylpyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[6-[2-(8-methylnaphthalen-1-yl)ethyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-propylpyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 163561452) is 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[6-[2-(8-methylnaphthalen-1-yl)ethyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-propylpyrimidin-4-yl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[6-[2-(8-methylnaphthalen-1-yl)ethyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-propylpyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[6-[2-(8-methylnaphthalen-1-yl)ethyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-propylpyrimidin-4-yl]piperazin-2-yl]acetonitrile is CCCc1c(CCc2cccc3cccc(C)c23)nc(OC[C@@H]2CCCN2C)nc1N1CCN(C(=O)/C=C/CF)[C@@H](CC#N)C1.

What is the InChIKey of 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[6-[2-(8-methylnaphthalen-1-yl)ethyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-propylpyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The InChIKey is FRNZYTJWWVBYJZ-XZYLPBKZSA-N. The full InChI is InChI=1S/C36H45FN6O2/c1-4-9-31-32(17-16-28-13-6-12-27-11-5-10-26(2)34(27)28)39-36(45-25-30-14-8-21-41(30)3)40-35(31)42-22-23-43(29(24-42)18-20-38)33(44)15-7-19-37/h5-7,10-13,15,29-30H,4,8-9,14,16-19,21-25H2,1-3H3/b15-7+/t29-,30-/m0/s1.

What are the key properties of 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[6-[2-(8-methylnaphthalen-1-yl)ethyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-propylpyrimidin-4-yl]piperazin-2-yl]acetonitrile?

2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[6-[2-(8-methylnaphthalen-1-yl)ethyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-propylpyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 612.79 g/mol, XLogP of 5.61, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[6-[2-(8-methylnaphthalen-1-yl)ethyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-propylpyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 163561452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).