2-[4-[(8R)-7-[2-(2-chlorophenyl)ethyl]-8-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane

C36H52ClFN6O2 — CID 168881268

About 2-[4-[(8R)-7-[2-(2-chlorophenyl)ethyl]-8-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane

2-[4-[(8R)-7-[2-(2-chlorophenyl)ethyl]-8-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane (PubChem CID 168881268) has the molecular formula C36H52ClFN6O2 and a molecular weight of 655.30 g/mol. Its IUPAC name is 2-[4-[(8R)-7-[2-(2-chlorophenyl)ethyl]-8-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane.

Molecular Properties

• Compound Name: 2-[4-[(8R)-7-[2-(2-chlorophenyl)ethyl]-8-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane
• PubChem CID: 168881268
• Molecular Formula: C36H52ClFN6O2
• Molecular Weight: 655.30 g/mol
• Exact Mass: 654.38
• IUPAC Name: 2-[4-[(8R)-7-[2-(2-chlorophenyl)ethyl]-8-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCC(CCc2ccccc2Cl)[C@H]3C)CC1CC#N.CC.CC
• InChI: InChI=1S/C32H40ClFN6O2.2C2H6/c1-21-23(10-11-24-7-4-5-9-28(24)33)12-13-27-29(21)36-32(42-20-26-8-6-16-38(26)3)37-30(27)39-17-18-40(31(41)22(2)34)25(19-39)14-15-35;2*1-2/h4-5,7,9,21,23,25-26H,2,6,8,10-14,16-20H2,1,3H3;2*1-2H3/t21-,23?,25?,26?;;/m1../s1
• InChIKey: WFVYIONZRUCLIC-NAEAFDIHSA-N
• XLogP: 7.37
• TPSA: 85.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.30
LogP ≤ 5	7.37
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-[(8R)-7-[2-(2-chlorophenyl)ethyl]-8-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane?

The IUPAC name of 2-[4-[(8R)-7-[2-(2-chlorophenyl)ethyl]-8-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane (CID 168881268) is 2-[4-[(8R)-7-[2-(2-chlorophenyl)ethyl]-8-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane.

What is the SMILES notation for 2-[4-[(8R)-7-[2-(2-chlorophenyl)ethyl]-8-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane?

The canonical SMILES for 2-[4-[(8R)-7-[2-(2-chlorophenyl)ethyl]-8-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane is C=C(F)C(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCC(CCc2ccccc2Cl)[C@H]3C)CC1CC#N.CC.CC.

What is the InChIKey of 2-[4-[(8R)-7-[2-(2-chlorophenyl)ethyl]-8-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane?

The InChIKey is WFVYIONZRUCLIC-NAEAFDIHSA-N. The full InChI is InChI=1S/C32H40ClFN6O2.2C2H6/c1-21-23(10-11-24-7-4-5-9-28(24)33)12-13-27-29(21)36-32(42-20-26-8-6-16-38(26)3)37-30(27)39-17-18-40(31(41)22(2)34)25(19-39)14-15-35;2*1-2/h4-5,7,9,21,23,25-26H,2,6,8,10-14,16-20H2,1,3H3;2*1-2H3/t21-,23?,25?,26?;;/m1../s1.

What are the key properties of 2-[4-[(8R)-7-[2-(2-chlorophenyl)ethyl]-8-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane?

2-[4-[(8R)-7-[2-(2-chlorophenyl)ethyl]-8-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane has a molecular weight of 655.30 g/mol, XLogP of 7.37, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(8R)-7-[2-(2-chlorophenyl)ethyl]-8-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane is sourced from PubChem (CID 168881268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).