2-[4-[6-[3-(2-chlorophenyl)propyl]-2-[(5-methyl-2,3,6,7-tetrahydro-1H-pyrrolizin-4-ium-8-yl)methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C34H43ClFN6O2+ — CID 168881614

About 2-[4-[6-[3-(2-chlorophenyl)propyl]-2-[(5-methyl-2,3,6,7-tetrahydro-1H-pyrrolizin-4-ium-8-yl)methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[4-[6-[3-(2-chlorophenyl)propyl]-2-[(5-methyl-2,3,6,7-tetrahydro-1H-pyrrolizin-4-ium-8-yl)methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 168881614) has the molecular formula C34H43ClFN6O2+ and a molecular weight of 622.21 g/mol. Its IUPAC name is 2-[4-[6-[3-(2-chlorophenyl)propyl]-2-[(5-methyl-2,3,6,7-tetrahydro-1H-pyrrolizin-4-ium-8-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-[(5-methyl-2,3,6,7-tetrahydro-1H-pyrrolizin-4-ium-8-yl)methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 168881614
• Molecular Formula: C34H43ClFN6O2+
• Molecular Weight: 622.21 g/mol
• Exact Mass: 621.31
• IUPAC Name: 2-[4-[6-[3-(2-chlorophenyl)propyl]-2-[(5-methyl-2,3,6,7-tetrahydro-1H-pyrrolizin-4-ium-8-yl)methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OCC34CCC[N+]3=C(C)CC4)nc(CCCc3ccccc3Cl)c2CCC)CC1CC#N
• InChI: InChI=1S/C34H43ClFN6O2/c1-4-9-28-30(13-7-11-26-10-5-6-12-29(26)35)38-33(44-23-34-16-8-19-42(34)24(2)14-17-34)39-31(28)40-20-21-41(32(43)25(3)36)27(22-40)15-18-37/h5-6,10,12,27H,3-4,7-9,11,13-17,19-23H2,1-2H3/q+1
• InChIKey: AQWKBPIZRNUIII-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 85.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.21
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[3-(2-chlorophenyl)propyl]-2-[(5-methyl-2,3,6,7-tetrahydro-1H-pyrrolizin-4-ium-8-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-[(5-methyl-2,3,6,7-tetrahydro-1H-pyrrolizin-4-ium-8-yl)methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 168881614) is 2-[4-[6-[3-(2-chlorophenyl)propyl]-2-[(5-methyl-2,3,6,7-tetrahydro-1H-pyrrolizin-4-ium-8-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-[(5-methyl-2,3,6,7-tetrahydro-1H-pyrrolizin-4-ium-8-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-[(5-methyl-2,3,6,7-tetrahydro-1H-pyrrolizin-4-ium-8-yl)methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OCC34CCC[N+]3=C(C)CC4)nc(CCCc3ccccc3Cl)c2CCC)CC1CC#N.

What is the InChIKey of 2-[4-[6-[3-(2-chlorophenyl)propyl]-2-[(5-methyl-2,3,6,7-tetrahydro-1H-pyrrolizin-4-ium-8-yl)methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is AQWKBPIZRNUIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43ClFN6O2/c1-4-9-28-30(13-7-11-26-10-5-6-12-29(26)35)38-33(44-23-34-16-8-19-42(34)24(2)14-17-34)39-31(28)40-20-21-41(32(43)25(3)36)27(22-40)15-18-37/h5-6,10,12,27H,3-4,7-9,11,13-17,19-23H2,1-2H3/q+1.

What are the key properties of 2-[4-[6-[3-(2-chlorophenyl)propyl]-2-[(5-methyl-2,3,6,7-tetrahydro-1H-pyrrolizin-4-ium-8-yl)methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[4-[6-[3-(2-chlorophenyl)propyl]-2-[(5-methyl-2,3,6,7-tetrahydro-1H-pyrrolizin-4-ium-8-yl)methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 622.21 g/mol, XLogP of 5.85, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[3-(2-chlorophenyl)propyl]-2-[(5-methyl-2,3,6,7-tetrahydro-1H-pyrrolizin-4-ium-8-yl)methoxy]-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 168881614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).