2-[4-[6-[4-(2-chlorophenyl)butan-2-yl]-5-propyl-2-(2-propylpentoxy)pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;3-methyloxetane

C38H55ClFN5O3 — CID 168880998

About 2-[4-[6-[4-(2-chlorophenyl)butan-2-yl]-5-propyl-2-(2-propylpentoxy)pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;3-methyloxetane

2-[4-[6-[4-(2-chlorophenyl)butan-2-yl]-5-propyl-2-(2-propylpentoxy)pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;3-methyloxetane (PubChem CID 168880998) has the molecular formula C38H55ClFN5O3 and a molecular weight of 684.34 g/mol. Its IUPAC name is 2-[4-[6-[4-(2-chlorophenyl)butan-2-yl]-5-propyl-2-(2-propylpentoxy)pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;3-methyloxetane.

Molecular Properties

• Compound Name: 2-[4-[6-[4-(2-chlorophenyl)butan-2-yl]-5-propyl-2-(2-propylpentoxy)pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;3-methyloxetane
• PubChem CID: 168880998
• Molecular Formula: C38H55ClFN5O3
• Molecular Weight: 684.34 g/mol
• Exact Mass: 683.40
• IUPAC Name: 2-[4-[6-[4-(2-chlorophenyl)butan-2-yl]-5-propyl-2-(2-propylpentoxy)pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;3-methyloxetane
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OCC(CCC)CCC)nc(C(C)CCc3ccccc3Cl)c2CCC)CC1CC#N.CC1COC1
• InChI: InChI=1S/C34H47ClFN5O2.C4H8O/c1-6-11-26(12-7-2)23-43-34-38-31(24(4)16-17-27-14-9-10-15-30(27)35)29(13-8-3)32(39-34)40-20-21-41(33(42)25(5)36)28(22-40)18-19-37;1-4-2-5-3-4/h9-10,14-15,24,26,28H,5-8,11-13,16-18,20-23H2,1-4H3;4H,2-3H2,1H3
• InChIKey: PXABIBJPDFBGEC-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 91.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.34
LogP ≤ 5	8.48
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-[4-(2-chlorophenyl)butan-2-yl]-5-propyl-2-(2-propylpentoxy)pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;3-methyloxetane?

The IUPAC name of 2-[4-[6-[4-(2-chlorophenyl)butan-2-yl]-5-propyl-2-(2-propylpentoxy)pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;3-methyloxetane (CID 168880998) is 2-[4-[6-[4-(2-chlorophenyl)butan-2-yl]-5-propyl-2-(2-propylpentoxy)pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;3-methyloxetane.

What is the SMILES notation for 2-[4-[6-[4-(2-chlorophenyl)butan-2-yl]-5-propyl-2-(2-propylpentoxy)pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;3-methyloxetane?

The canonical SMILES for 2-[4-[6-[4-(2-chlorophenyl)butan-2-yl]-5-propyl-2-(2-propylpentoxy)pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;3-methyloxetane is C=C(F)C(=O)N1CCN(c2nc(OCC(CCC)CCC)nc(C(C)CCc3ccccc3Cl)c2CCC)CC1CC#N.CC1COC1.

What is the InChIKey of 2-[4-[6-[4-(2-chlorophenyl)butan-2-yl]-5-propyl-2-(2-propylpentoxy)pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;3-methyloxetane?

The InChIKey is PXABIBJPDFBGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47ClFN5O2.C4H8O/c1-6-11-26(12-7-2)23-43-34-38-31(24(4)16-17-27-14-9-10-15-30(27)35)29(13-8-3)32(39-34)40-20-21-41(33(42)25(5)36)28(22-40)18-19-37;1-4-2-5-3-4/h9-10,14-15,24,26,28H,5-8,11-13,16-18,20-23H2,1-4H3;4H,2-3H2,1H3.

What are the key properties of 2-[4-[6-[4-(2-chlorophenyl)butan-2-yl]-5-propyl-2-(2-propylpentoxy)pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;3-methyloxetane?

2-[4-[6-[4-(2-chlorophenyl)butan-2-yl]-5-propyl-2-(2-propylpentoxy)pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;3-methyloxetane has a molecular weight of 684.34 g/mol, XLogP of 8.48, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[4-(2-chlorophenyl)butan-2-yl]-5-propyl-2-(2-propylpentoxy)pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;3-methyloxetane is sourced from PubChem (CID 168880998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).