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

C29H20F3N5O2 — CID 134265427

IUPACN-[3-[5-amino-6-[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)cc3)c(N)c3cncnc23)c1
InChIInChI=1S/C29H20F3N5O2/c1-2-25(38)37-20-5-3-4-18(12-20)23-14-22(27(33)24-15-34-16-36-28(23)24)17-6-8-21(9-7-17)39-26-13-19(10-11-35-26)29(30,31)32/h2-16H,1,33H2,(H,37,38)
InChIKeyAQWNMPBZLFJHDG-UHFFFAOYSA-N
MW527.51 g/mol
LogP6.88
Rot. Bonds6

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

N-[3-[5-amino-6-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide (PubChem CID 134265427) has the molecular formula C29H20F3N5O2 and a molecular weight of 527.51 g/mol. Its IUPAC name is N-[3-[5-amino-6-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[5-amino-6-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide
PubChem CID134265427
Molecular FormulaC29H20F3N5O2
Molecular Weight527.51 g/mol
Exact Mass527.16
IUPAC NameN-[3-[5-amino-6-[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)cc3)c(N)c3cncnc23)c1
InChIInChI=1S/C29H20F3N5O2/c1-2-25(38)37-20-5-3-4-18(12-20)23-14-22(27(33)24-15-34-16-36-28(23)24)17-6-8-21(9-7-17)39-26-13-19(10-11-35-26)29(30,31)32/h2-16H,1,33H2,(H,37,38)
InChIKeyAQWNMPBZLFJHDG-UHFFFAOYSA-N
XLogP6.88
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.51
LogP ≤ 56.88
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-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[5-amino-6-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide (CID 134265427) is N-[3-[5-amino-6-[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-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[5-amino-6-[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)cc3)c(N)c3cncnc23)c1.
What is the InChIKey of N-[3-[5-amino-6-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide?
The InChIKey is AQWNMPBZLFJHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F3N5O2/c1-2-25(38)37-20-5-3-4-18(12-20)23-14-22(27(33)24-15-34-16-36-28(23)24)17-6-8-21(9-7-17)39-26-13-19(10-11-35-26)29(30,31)32/h2-16H,1,33H2,(H,37,38).
What are the key properties of N-[3-[5-amino-6-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide?
N-[3-[5-amino-6-[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-6-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 134265427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).