2-[4-[7-[2-(2-chlorophenyl)ethyl]-2-(2-ethylpentoxy)-8-phosphanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C32H42ClFN5O2P — CID 168880805

About 2-[4-[7-[2-(2-chlorophenyl)ethyl]-2-(2-ethylpentoxy)-8-phosphanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[4-[7-[2-(2-chlorophenyl)ethyl]-2-(2-ethylpentoxy)-8-phosphanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 168880805) has the molecular formula C32H42ClFN5O2P and a molecular weight of 614.15 g/mol. Its IUPAC name is 2-[4-[7-[2-(2-chlorophenyl)ethyl]-2-(2-ethylpentoxy)-8-phosphanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[7-[2-(2-chlorophenyl)ethyl]-2-(2-ethylpentoxy)-8-phosphanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 168880805
• Molecular Formula: C32H42ClFN5O2P
• Molecular Weight: 614.15 g/mol
• Exact Mass: 613.27
• IUPAC Name: 2-[4-[7-[2-(2-chlorophenyl)ethyl]-2-(2-ethylpentoxy)-8-phosphanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OCC(CC)CCC)nc3c2CCC(CCc2ccccc2Cl)C3P)CC1CC#N
• InChI: InChI=1S/C32H42ClFN5O2P/c1-4-8-22(5-2)20-41-32-36-28-26(14-13-24(29(28)42)12-11-23-9-6-7-10-27(23)33)30(37-32)38-17-18-39(31(40)21(3)34)25(19-38)15-16-35/h6-7,9-10,22,24-25,29H,3-5,8,11-15,17-20,42H2,1-2H3
• InChIKey: YZHRQFRVICSBNO-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 82.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.15
LogP ≤ 5	6.86
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[2-(2-chlorophenyl)ethyl]-2-(2-ethylpentoxy)-8-phosphanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[7-[2-(2-chlorophenyl)ethyl]-2-(2-ethylpentoxy)-8-phosphanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 168880805) is 2-[4-[7-[2-(2-chlorophenyl)ethyl]-2-(2-ethylpentoxy)-8-phosphanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[7-[2-(2-chlorophenyl)ethyl]-2-(2-ethylpentoxy)-8-phosphanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[7-[2-(2-chlorophenyl)ethyl]-2-(2-ethylpentoxy)-8-phosphanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OCC(CC)CCC)nc3c2CCC(CCc2ccccc2Cl)C3P)CC1CC#N.

What is the InChIKey of 2-[4-[7-[2-(2-chlorophenyl)ethyl]-2-(2-ethylpentoxy)-8-phosphanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is YZHRQFRVICSBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42ClFN5O2P/c1-4-8-22(5-2)20-41-32-36-28-26(14-13-24(29(28)42)12-11-23-9-6-7-10-27(23)33)30(37-32)38-17-18-39(31(40)21(3)34)25(19-38)15-16-35/h6-7,9-10,22,24-25,29H,3-5,8,11-15,17-20,42H2,1-2H3.

What are the key properties of 2-[4-[7-[2-(2-chlorophenyl)ethyl]-2-(2-ethylpentoxy)-8-phosphanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[4-[7-[2-(2-chlorophenyl)ethyl]-2-(2-ethylpentoxy)-8-phosphanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 614.15 g/mol, XLogP of 6.86, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-[2-(2-chlorophenyl)ethyl]-2-(2-ethylpentoxy)-8-phosphanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 168880805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).