N-[3-[5-amino-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide

C29H20F3N5O2 — CID 134328291

About N-[3-[5-amino-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide

N-[3-[5-amino-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide (PubChem CID 134328291) has the molecular formula C29H20F3N5O2 and a molecular weight of 527.51 g/mol. Its IUPAC name is N-[3-[5-amino-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[5-amino-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide
• PubChem CID: 134328291
• Molecular Formula: C29H20F3N5O2
• Molecular Weight: 527.51 g/mol
• Exact Mass: 527.16
• IUPAC Name: N-[3-[5-amino-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-c2ccc(N)c3cnc(-c4ccc(Oc5cc(C(F)(F)F)ccn5)cc4)nc23)c1
• InChI: InChI=1S/C29H20F3N5O2/c1-2-25(38)36-20-5-3-4-18(14-20)22-10-11-24(33)23-16-35-28(37-27(22)23)17-6-8-21(9-7-17)39-26-15-19(12-13-34-26)29(30,31)32/h2-16H,1,33H2,(H,36,38)
• InChIKey: GRPKYCLSAGANSK-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 103.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.51
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[5-amino-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[5-amino-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide (CID 134328291) is N-[3-[5-amino-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[5-amino-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[5-amino-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2ccc(N)c3cnc(-c4ccc(Oc5cc(C(F)(F)F)ccn5)cc4)nc23)c1.

What is the InChIKey of N-[3-[5-amino-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide?

The InChIKey is GRPKYCLSAGANSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F3N5O2/c1-2-25(38)36-20-5-3-4-18(14-20)22-10-11-24(33)23-16-35-28(37-27(22)23)17-6-8-21(9-7-17)39-26-15-19(12-13-34-26)29(30,31)32/h2-16H,1,33H2,(H,36,38).

What are the key properties of N-[3-[5-amino-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide?

N-[3-[5-amino-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide has a molecular weight of 527.51 g/mol, XLogP of 6.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-amino-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 134328291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).