2-[4-[6-[3-(2-chlorophenyl)propyl]-2-[[1-(oxetan-3-yl)pyrrolidin-2-yl]methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C33H42ClFN6O3 — CID 168881178

About 2-[4-[6-[3-(2-chlorophenyl)propyl]-2-[[1-(oxetan-3-yl)pyrrolidin-2-yl]methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[4-[6-[3-(2-chlorophenyl)propyl]-2-[[1-(oxetan-3-yl)pyrrolidin-2-yl]methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 168881178) has the molecular formula C33H42ClFN6O3 and a molecular weight of 625.19 g/mol. Its IUPAC name is 2-[4-[6-[3-(2-chlorophenyl)propyl]-2-[[1-(oxetan-3-yl)pyrrolidin-2-yl]methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[6-[3-(2-chlorophenyl)propyl]-2-[[1-(oxetan-3-yl)pyrrolidin-2-yl]methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 168881178
• Molecular Formula: C33H42ClFN6O3
• Molecular Weight: 625.19 g/mol
• Exact Mass: 624.30
• IUPAC Name: 2-[4-[6-[3-(2-chlorophenyl)propyl]-2-[[1-(oxetan-3-yl)pyrrolidin-2-yl]methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OCC3CCCN3C3COC3)nc(CCCc3ccccc3Cl)c2CCC)CC1CC#N
• InChI: InChI=1S/C33H42ClFN6O3/c1-3-8-28-30(13-6-10-24-9-4-5-12-29(24)34)37-33(44-22-26-11-7-16-40(26)27-20-43-21-27)38-31(28)39-17-18-41(32(42)23(2)35)25(19-39)14-15-36/h4-5,9,12,25-27H,2-3,6-8,10-11,13-14,16-22H2,1H3
• InChIKey: ZLCXFQWRQKXWMA-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 94.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.19
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[3-(2-chlorophenyl)propyl]-2-[[1-(oxetan-3-yl)pyrrolidin-2-yl]methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[6-[3-(2-chlorophenyl)propyl]-2-[[1-(oxetan-3-yl)pyrrolidin-2-yl]methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 168881178) is 2-[4-[6-[3-(2-chlorophenyl)propyl]-2-[[1-(oxetan-3-yl)pyrrolidin-2-yl]methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[6-[3-(2-chlorophenyl)propyl]-2-[[1-(oxetan-3-yl)pyrrolidin-2-yl]methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[6-[3-(2-chlorophenyl)propyl]-2-[[1-(oxetan-3-yl)pyrrolidin-2-yl]methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OCC3CCCN3C3COC3)nc(CCCc3ccccc3Cl)c2CCC)CC1CC#N.

What is the InChIKey of 2-[4-[6-[3-(2-chlorophenyl)propyl]-2-[[1-(oxetan-3-yl)pyrrolidin-2-yl]methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is ZLCXFQWRQKXWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42ClFN6O3/c1-3-8-28-30(13-6-10-24-9-4-5-12-29(24)34)37-33(44-22-26-11-7-16-40(26)27-20-43-21-27)38-31(28)39-17-18-41(32(42)23(2)35)25(19-39)14-15-36/h4-5,9,12,25-27H,2-3,6-8,10-11,13-14,16-22H2,1H3.

What are the key properties of 2-[4-[6-[3-(2-chlorophenyl)propyl]-2-[[1-(oxetan-3-yl)pyrrolidin-2-yl]methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[4-[6-[3-(2-chlorophenyl)propyl]-2-[[1-(oxetan-3-yl)pyrrolidin-2-yl]methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 625.19 g/mol, XLogP of 4.91, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[3-(2-chlorophenyl)propyl]-2-[[1-(oxetan-3-yl)pyrrolidin-2-yl]methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 168881178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).