N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;2-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyaniline;N-[3-[2-[2-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide;methane

C61H63ClF4N10O4 — CID 160763357

About N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;2-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyaniline;N-[3-[2-[2-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide;methane

N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;2-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyaniline;N-[3-[2-[2-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide;methane (PubChem CID 160763357) has the molecular formula C61H63ClF4N10O4 and a molecular weight of 1111.69 g/mol. Its IUPAC name is N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;2-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyaniline;N-[3-[2-[2-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide;methane.

Molecular Properties

• Compound Name: N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;2-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyaniline;N-[3-[2-[2-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide;methane
• PubChem CID: 160763357
• Molecular Formula: C61H63ClF4N10O4
• Molecular Weight: 1111.69 g/mol
• Exact Mass: 1110.47
• IUPAC Name: N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;2-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyaniline;N-[3-[2-[2-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide;methane
• SMILES: C.C=CC(=O)Nc1cccc(-c2cccc3cnc(Cl)nc23)c1.C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(OC5CCN(CCF)CC5)cc4F)nc23)c1.Nc1ccc(OC2CCN(CCF)CC2)cc1F
• InChI: InChI=1S/C30H29F2N5O2.C17H12ClN3O.C13H18F2N2O.CH4/c1-2-28(38)34-22-7-3-5-20(17-22)25-8-4-6-21-19-33-30(36-29(21)25)35-27-10-9-24(18-26(27)32)39-23-11-14-37(15-12-23)16-13-31;1-2-15(22)20-13-7-3-5-11(9-13)14-8-4-6-12-10-19-17(18)21-16(12)14;14-5-8-17-6-3-10(4-7-17)18-11-1-2-13(16)12(15)9-11;/h2-10,17-19,23H,1,11-16H2,(H,34,38)(H,33,35,36);2-10H,1H2,(H,20,22);1-2,9-10H,3-8,16H2;1H4
• InChIKey: RYJCITOCIZIWFX-UHFFFAOYSA-N
• XLogP: 13.05
• TPSA: 172.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1111.69
LogP ≤ 5	13.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;2-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyaniline;N-[3-[2-[2-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide;methane?

The IUPAC name of N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;2-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyaniline;N-[3-[2-[2-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide;methane (CID 160763357) is N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;2-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyaniline;N-[3-[2-[2-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide;methane.

What is the SMILES notation for N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;2-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyaniline;N-[3-[2-[2-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide;methane?

The canonical SMILES for N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;2-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyaniline;N-[3-[2-[2-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide;methane is C.C=CC(=O)Nc1cccc(-c2cccc3cnc(Cl)nc23)c1.C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(OC5CCN(CCF)CC5)cc4F)nc23)c1.Nc1ccc(OC2CCN(CCF)CC2)cc1F.

What is the InChIKey of N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;2-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyaniline;N-[3-[2-[2-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide;methane?

The InChIKey is RYJCITOCIZIWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N5O2.C17H12ClN3O.C13H18F2N2O.CH4/c1-2-28(38)34-22-7-3-5-20(17-22)25-8-4-6-21-19-33-30(36-29(21)25)35-27-10-9-24(18-26(27)32)39-23-11-14-37(15-12-23)16-13-31;1-2-15(22)20-13-7-3-5-11(9-13)14-8-4-6-12-10-19-17(18)21-16(12)14;14-5-8-17-6-3-10(4-7-17)18-11-1-2-13(16)12(15)9-11;/h2-10,17-19,23H,1,11-16H2,(H,34,38)(H,33,35,36);2-10H,1H2,(H,20,22);1-2,9-10H,3-8,16H2;1H4.

What are the key properties of N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;2-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyaniline;N-[3-[2-[2-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide;methane?

N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;2-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyaniline;N-[3-[2-[2-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide;methane has a molecular weight of 1111.69 g/mol, XLogP of 13.05, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;2-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyaniline;N-[3-[2-[2-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide;methane is sourced from PubChem (CID 160763357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).