2-[4-[6-[3-(2-chlorophenyl)propyl]-2-methoxy-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C33H43ClF2N6O2 — CID 168880757

About 2-[4-[6-[3-(2-chlorophenyl)propyl]-2-methoxy-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

2-[4-[6-[3-(2-chlorophenyl)propyl]-2-methoxy-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 168880757) has the molecular formula C33H43ClF2N6O2 and a molecular weight of 629.20 g/mol. Its IUPAC name is 2-[4-[6-[3-(2-chlorophenyl)propyl]-2-methoxy-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: 2-[4-[6-[3-(2-chlorophenyl)propyl]-2-methoxy-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 168880757
• Molecular Formula: C33H43ClF2N6O2
• Molecular Weight: 629.20 g/mol
• Exact Mass: 628.31
• IUPAC Name: 2-[4-[6-[3-(2-chlorophenyl)propyl]-2-methoxy-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC)nc(CCCc3ccccc3Cl)c2CCC)CC1CC#N.FC1CC2CCCN2C1
• InChI: InChI=1S/C26H31ClFN5O2.C7H12FN/c1-4-8-21-23(12-7-10-19-9-5-6-11-22(19)27)30-26(35-3)31-24(21)32-15-16-33(25(34)18(2)28)20(17-32)13-14-29;8-6-4-7-2-1-3-9(7)5-6/h5-6,9,11,20H,2,4,7-8,10,12-13,15-17H2,1,3H3;6-7H,1-5H2
• InChIKey: MJEZCTQUQQRBKM-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 85.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.20
LogP ≤ 5	5.87
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-[3-(2-chlorophenyl)propyl]-2-methoxy-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of 2-[4-[6-[3-(2-chlorophenyl)propyl]-2-methoxy-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 168880757) is 2-[4-[6-[3-(2-chlorophenyl)propyl]-2-methoxy-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for 2-[4-[6-[3-(2-chlorophenyl)propyl]-2-methoxy-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for 2-[4-[6-[3-(2-chlorophenyl)propyl]-2-methoxy-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is C=C(F)C(=O)N1CCN(c2nc(OC)nc(CCCc3ccccc3Cl)c2CCC)CC1CC#N.FC1CC2CCCN2C1.

What is the InChIKey of 2-[4-[6-[3-(2-chlorophenyl)propyl]-2-methoxy-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is MJEZCTQUQQRBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFN5O2.C7H12FN/c1-4-8-21-23(12-7-10-19-9-5-6-11-22(19)27)30-26(35-3)31-24(21)32-15-16-33(25(34)18(2)28)20(17-32)13-14-29;8-6-4-7-2-1-3-9(7)5-6/h5-6,9,11,20H,2,4,7-8,10,12-13,15-17H2,1,3H3;6-7H,1-5H2.

What are the key properties of 2-[4-[6-[3-(2-chlorophenyl)propyl]-2-methoxy-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

2-[4-[6-[3-(2-chlorophenyl)propyl]-2-methoxy-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 629.20 g/mol, XLogP of 5.87, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[3-(2-chlorophenyl)propyl]-2-methoxy-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 168880757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).