1-[3-[2-amino-8-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-7H-quinazolin-8-yl]pyrrolidin-1-yl]prop-2-en-1-one

C27H24F3N5O2 — CID 170341455

About 1-[3-[2-amino-8-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-7H-quinazolin-8-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[2-amino-8-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-7H-quinazolin-8-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 170341455) has the molecular formula C27H24F3N5O2 and a molecular weight of 507.52 g/mol. Its IUPAC name is 1-[3-[2-amino-8-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-7H-quinazolin-8-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[2-amino-8-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-7H-quinazolin-8-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 170341455
• Molecular Formula: C27H24F3N5O2
• Molecular Weight: 507.52 g/mol
• Exact Mass: 507.19
• IUPAC Name: 1-[3-[2-amino-8-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-7H-quinazolin-8-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(C2(c3ccc(Oc4cc(C(F)(F)F)ccn4)cc3)CC=Cc3cnc(N)nc32)C1
• InChI: InChI=1S/C27H24F3N5O2/c1-2-23(36)35-13-10-20(16-35)26(11-3-4-17-15-33-25(31)34-24(17)26)18-5-7-21(8-6-18)37-22-14-19(9-12-32-22)27(28,29)30/h2-9,12,14-15,20H,1,10-11,13,16H2,(H2,31,33,34)
• InChIKey: SLLPZYUEZCCPAH-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 94.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.52
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-amino-8-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-7H-quinazolin-8-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[2-amino-8-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-7H-quinazolin-8-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 170341455) is 1-[3-[2-amino-8-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-7H-quinazolin-8-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[2-amino-8-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-7H-quinazolin-8-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[2-amino-8-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-7H-quinazolin-8-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(C2(c3ccc(Oc4cc(C(F)(F)F)ccn4)cc3)CC=Cc3cnc(N)nc32)C1.

What is the InChIKey of 1-[3-[2-amino-8-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-7H-quinazolin-8-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is SLLPZYUEZCCPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O2/c1-2-23(36)35-13-10-20(16-35)26(11-3-4-17-15-33-25(31)34-24(17)26)18-5-7-21(8-6-18)37-22-14-19(9-12-32-22)27(28,29)30/h2-9,12,14-15,20H,1,10-11,13,16H2,(H2,31,33,34).

What are the key properties of 1-[3-[2-amino-8-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-7H-quinazolin-8-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[3-[2-amino-8-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-7H-quinazolin-8-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 507.52 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-amino-8-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-7H-quinazolin-8-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170341455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).