N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-N-[2-(ethylamino)ethoxy]-C-prop-1-ynylcarbonimidoyl]quinazolin-4-amine

C29H27ClFN5O2 — CID 87393882

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-N-[2-(ethylamino)ethoxy]-C-prop-1-ynylcarbonimidoyl]quinazolin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-N-[2-(ethylamino)ethoxy]-C-prop-1-ynylcarbonimidoyl]quinazolin-4-amine (PubChem CID 87393882) has the molecular formula C29H27ClFN5O2 and a molecular weight of 532.02 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-N-[2-(ethylamino)ethoxy]-C-prop-1-ynylcarbonimidoyl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-N-[2-(ethylamino)ethoxy]-C-prop-1-ynylcarbonimidoyl]quinazolin-4-amine
• PubChem CID: 87393882
• Molecular Formula: C29H27ClFN5O2
• Molecular Weight: 532.02 g/mol
• Exact Mass: 531.18
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-N-[2-(ethylamino)ethoxy]-C-prop-1-ynylcarbonimidoyl]quinazolin-4-amine
• SMILES: CC#C/C(=N/OCCNCC)c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
• InChI: InChI=1S/C29H27ClFN5O2/c1-3-6-26(36-38-14-13-32-4-2)21-9-11-27-24(16-21)29(34-19-33-27)35-23-10-12-28(25(30)17-23)37-18-20-7-5-8-22(31)15-20/h5,7-12,15-17,19,32H,4,13-14,18H2,1-2H3,(H,33,34,35)/b36-26-
• InChIKey: BIEQDGVUNMDUGH-QYVLQNAGSA-N
• XLogP: 6.10
• TPSA: 80.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.02
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-N-[2-(ethylamino)ethoxy]-C-prop-1-ynylcarbonimidoyl]quinazolin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-N-[2-(ethylamino)ethoxy]-C-prop-1-ynylcarbonimidoyl]quinazolin-4-amine (CID 87393882) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-N-[2-(ethylamino)ethoxy]-C-prop-1-ynylcarbonimidoyl]quinazolin-4-amine.

What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-N-[2-(ethylamino)ethoxy]-C-prop-1-ynylcarbonimidoyl]quinazolin-4-amine?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-N-[2-(ethylamino)ethoxy]-C-prop-1-ynylcarbonimidoyl]quinazolin-4-amine is CC#C/C(=N/OCCNCC)c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1.

What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-N-[2-(ethylamino)ethoxy]-C-prop-1-ynylcarbonimidoyl]quinazolin-4-amine?

The InChIKey is BIEQDGVUNMDUGH-QYVLQNAGSA-N. The full InChI is InChI=1S/C29H27ClFN5O2/c1-3-6-26(36-38-14-13-32-4-2)21-9-11-27-24(16-21)29(34-19-33-27)35-23-10-12-28(25(30)17-23)37-18-20-7-5-8-22(31)15-20/h5,7-12,15-17,19,32H,4,13-14,18H2,1-2H3,(H,33,34,35)/b36-26-.

What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-N-[2-(ethylamino)ethoxy]-C-prop-1-ynylcarbonimidoyl]quinazolin-4-amine?

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-N-[2-(ethylamino)ethoxy]-C-prop-1-ynylcarbonimidoyl]quinazolin-4-amine has a molecular weight of 532.02 g/mol, XLogP of 6.10, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-N-[2-(ethylamino)ethoxy]-C-prop-1-ynylcarbonimidoyl]quinazolin-4-amine is sourced from PubChem (CID 87393882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).