2-[4-[6-[(2R)-4-(2-chlorophenyl)butan-2-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane

C36H54ClFN6O2 — CID 168880900

About 2-[4-[6-[(2R)-4-(2-chlorophenyl)butan-2-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane

2-[4-[6-[(2R)-4-(2-chlorophenyl)butan-2-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane (PubChem CID 168880900) has the molecular formula C36H54ClFN6O2 and a molecular weight of 657.32 g/mol. Its IUPAC name is 2-[4-[6-[(2R)-4-(2-chlorophenyl)butan-2-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane.

Molecular Properties

• Compound Name: 2-[4-[6-[(2R)-4-(2-chlorophenyl)butan-2-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane
• PubChem CID: 168880900
• Molecular Formula: C36H54ClFN6O2
• Molecular Weight: 657.32 g/mol
• Exact Mass: 656.40
• IUPAC Name: 2-[4-[6-[(2R)-4-(2-chlorophenyl)butan-2-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OCC3CCCN3C)nc([C@H](C)CCc3ccccc3Cl)c2CCC)CC1CC#N.CC.CC
• InChI: InChI=1S/C32H42ClFN6O2.2C2H6/c1-5-9-27-29(22(2)13-14-24-10-6-7-12-28(24)33)36-32(42-21-26-11-8-17-38(26)4)37-30(27)39-18-19-40(31(41)23(3)34)25(20-39)15-16-35;2*1-2/h6-7,10,12,22,25-26H,3,5,8-9,11,13-15,17-21H2,1-2,4H3;2*1-2H3/t22-,25?,26?;;/m1../s1
• InChIKey: KXJKAPSOZAVWMM-XLUUZVEZSA-N
• XLogP: 7.76
• TPSA: 85.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.32
LogP ≤ 5	7.76
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-[4-[6-[(2R)-4-(2-chlorophenyl)butan-2-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane?

The IUPAC name of 2-[4-[6-[(2R)-4-(2-chlorophenyl)butan-2-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane (CID 168880900) is 2-[4-[6-[(2R)-4-(2-chlorophenyl)butan-2-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane.

What is the SMILES notation for 2-[4-[6-[(2R)-4-(2-chlorophenyl)butan-2-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane?

The canonical SMILES for 2-[4-[6-[(2R)-4-(2-chlorophenyl)butan-2-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane is C=C(F)C(=O)N1CCN(c2nc(OCC3CCCN3C)nc([C@H](C)CCc3ccccc3Cl)c2CCC)CC1CC#N.CC.CC.

What is the InChIKey of 2-[4-[6-[(2R)-4-(2-chlorophenyl)butan-2-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane?

The InChIKey is KXJKAPSOZAVWMM-XLUUZVEZSA-N. The full InChI is InChI=1S/C32H42ClFN6O2.2C2H6/c1-5-9-27-29(22(2)13-14-24-10-6-7-12-28(24)33)36-32(42-21-26-11-8-17-38(26)4)37-30(27)39-18-19-40(31(41)23(3)34)25(20-39)15-16-35;2*1-2/h6-7,10,12,22,25-26H,3,5,8-9,11,13-15,17-21H2,1-2,4H3;2*1-2H3/t22-,25?,26?;;/m1../s1.

What are the key properties of 2-[4-[6-[(2R)-4-(2-chlorophenyl)butan-2-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane?

2-[4-[6-[(2R)-4-(2-chlorophenyl)butan-2-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane has a molecular weight of 657.32 g/mol, XLogP of 7.76, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[(2R)-4-(2-chlorophenyl)butan-2-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane is sourced from PubChem (CID 168880900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).