2-[4-[7-(3-chloro-2-ethylphenyl)-8,8-dimethyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane

C35H48ClFN6O2 — CID 168881157

About 2-[4-[7-(3-chloro-2-ethylphenyl)-8,8-dimethyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane

2-[4-[7-(3-chloro-2-ethylphenyl)-8,8-dimethyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane (PubChem CID 168881157) has the molecular formula C35H48ClFN6O2 and a molecular weight of 639.26 g/mol. Its IUPAC name is 2-[4-[7-(3-chloro-2-ethylphenyl)-8,8-dimethyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane.

Molecular Properties

• Compound Name: 2-[4-[7-(3-chloro-2-ethylphenyl)-8,8-dimethyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane
• PubChem CID: 168881157
• Molecular Formula: C35H48ClFN6O2
• Molecular Weight: 639.26 g/mol
• Exact Mass: 638.35
• IUPAC Name: 2-[4-[7-(3-chloro-2-ethylphenyl)-8,8-dimethyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCC(c2cccc(Cl)c2CC)C3(C)C)CC1CC#N.CC
• InChI: InChI=1S/C33H42ClFN6O2.C2H6/c1-6-24-25(10-7-11-28(24)34)27-13-12-26-29(33(27,3)4)37-32(43-20-23-9-8-16-39(23)5)38-30(26)40-17-18-41(31(42)21(2)35)22(19-40)14-15-36;1-2/h7,10-11,22-23,27H,2,6,8-9,12-14,16-20H2,1,3-5H3;1-2H3
• InChIKey: BWGPSYHZPAIJSN-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 85.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.26
LogP ≤ 5	6.61
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-[7-(3-chloro-2-ethylphenyl)-8,8-dimethyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane?

The IUPAC name of 2-[4-[7-(3-chloro-2-ethylphenyl)-8,8-dimethyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane (CID 168881157) is 2-[4-[7-(3-chloro-2-ethylphenyl)-8,8-dimethyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane.

What is the SMILES notation for 2-[4-[7-(3-chloro-2-ethylphenyl)-8,8-dimethyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane?

The canonical SMILES for 2-[4-[7-(3-chloro-2-ethylphenyl)-8,8-dimethyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane is C=C(F)C(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCC(c2cccc(Cl)c2CC)C3(C)C)CC1CC#N.CC.

What is the InChIKey of 2-[4-[7-(3-chloro-2-ethylphenyl)-8,8-dimethyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane?

The InChIKey is BWGPSYHZPAIJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42ClFN6O2.C2H6/c1-6-24-25(10-7-11-28(24)34)27-13-12-26-29(33(27,3)4)37-32(43-20-23-9-8-16-39(23)5)38-30(26)40-17-18-41(31(42)21(2)35)22(19-40)14-15-36;1-2/h7,10-11,22-23,27H,2,6,8-9,12-14,16-20H2,1,3-5H3;1-2H3.

What are the key properties of 2-[4-[7-(3-chloro-2-ethylphenyl)-8,8-dimethyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane?

2-[4-[7-(3-chloro-2-ethylphenyl)-8,8-dimethyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane has a molecular weight of 639.26 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-(3-chloro-2-ethylphenyl)-8,8-dimethyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane is sourced from PubChem (CID 168881157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).