N-[3-[5-amino-6-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide

C29H19F4N5O2 — CID 134265247

IUPACN-[3-[5-amino-6-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cc(-c3ccc(Oc4cc(C(F)(F)F)ccn4)cc3F)c(N)c3cncnc23)c1
InChIInChI=1S/C29H19F4N5O2/c1-2-25(39)38-18-5-3-4-16(10-18)21-13-22(27(34)23-14-35-15-37-28(21)23)20-7-6-19(12-24(20)30)40-26-11-17(8-9-36-26)29(31,32)33/h2-15H,1,34H2,(H,38,39)
InChIKeyASDVPZXJWNVKJR-UHFFFAOYSA-N
MW545.50 g/mol
LogP7.02
Rot. Bonds6

About N-[3-[5-amino-6-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide

N-[3-[5-amino-6-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide (PubChem CID 134265247) has the molecular formula C29H19F4N5O2 and a molecular weight of 545.50 g/mol. Its IUPAC name is N-[3-[5-amino-6-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[5-amino-6-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide
PubChem CID134265247
Molecular FormulaC29H19F4N5O2
Molecular Weight545.50 g/mol
Exact Mass545.15
IUPAC NameN-[3-[5-amino-6-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cc(-c3ccc(Oc4cc(C(F)(F)F)ccn4)cc3F)c(N)c3cncnc23)c1
InChIInChI=1S/C29H19F4N5O2/c1-2-25(39)38-18-5-3-4-16(10-18)21-13-22(27(34)23-14-35-15-37-28(21)23)20-7-6-19(12-24(20)30)40-26-11-17(8-9-36-26)29(31,32)33/h2-15H,1,34H2,(H,38,39)
InChIKeyASDVPZXJWNVKJR-UHFFFAOYSA-N
XLogP7.02
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.50
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-amino-6-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[5-amino-6-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide (CID 134265247) is N-[3-[5-amino-6-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[5-amino-6-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[5-amino-6-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cc(-c3ccc(Oc4cc(C(F)(F)F)ccn4)cc3F)c(N)c3cncnc23)c1.
What is the InChIKey of N-[3-[5-amino-6-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide?
The InChIKey is ASDVPZXJWNVKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F4N5O2/c1-2-25(39)38-18-5-3-4-16(10-18)21-13-22(27(34)23-14-35-15-37-28(21)23)20-7-6-19(12-24(20)30)40-26-11-17(8-9-36-26)29(31,32)33/h2-15H,1,34H2,(H,38,39).
What are the key properties of N-[3-[5-amino-6-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide?
N-[3-[5-amino-6-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide has a molecular weight of 545.50 g/mol, XLogP of 7.02, 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-6-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 134265247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).