N-[3-[6-[4-[(4-cyclopropyl-2-pyridinyl)oxy]-2-fluorophenyl]quinazolin-8-yl]phenyl]prop-2-enamide

C31H23FN4O2 — CID 134264776

IUPACN-[3-[6-[4-[(4-cyclopropyl-2-pyridinyl)oxy]-2-fluorophenyl]quinazolin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cc(-c3ccc(Oc4cc(C5CC5)ccn4)cc3F)cc3cncnc23)c1
InChIInChI=1S/C31H23FN4O2/c1-2-29(37)36-24-5-3-4-21(13-24)27-14-22(12-23-17-33-18-35-31(23)27)26-9-8-25(16-28(26)32)38-30-15-20(10-11-34-30)19-6-7-19/h2-5,8-19H,1,6-7H2,(H,36,37)
InChIKeyIEAPMUHIBUYIDS-UHFFFAOYSA-N
MW502.55 g/mol
LogP7.29
Rot. Bonds7

About N-[3-[6-[4-[(4-cyclopropyl-2-pyridinyl)oxy]-2-fluorophenyl]quinazolin-8-yl]phenyl]prop-2-enamide

N-[3-[6-[4-[(4-cyclopropyl-2-pyridinyl)oxy]-2-fluorophenyl]quinazolin-8-yl]phenyl]prop-2-enamide (PubChem CID 134264776) has the molecular formula C31H23FN4O2 and a molecular weight of 502.55 g/mol. Its IUPAC name is N-[3-[6-[4-[(4-cyclopropyl-2-pyridinyl)oxy]-2-fluorophenyl]quinazolin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[6-[4-[(4-cyclopropyl-2-pyridinyl)oxy]-2-fluorophenyl]quinazolin-8-yl]phenyl]prop-2-enamide
PubChem CID134264776
Molecular FormulaC31H23FN4O2
Molecular Weight502.55 g/mol
Exact Mass502.18
IUPAC NameN-[3-[6-[4-[(4-cyclopropyl-2-pyridinyl)oxy]-2-fluorophenyl]quinazolin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cc(-c3ccc(Oc4cc(C5CC5)ccn4)cc3F)cc3cncnc23)c1
InChIInChI=1S/C31H23FN4O2/c1-2-29(37)36-24-5-3-4-21(13-24)27-14-22(12-23-17-33-18-35-31(23)27)26-9-8-25(16-28(26)32)38-30-15-20(10-11-34-30)19-6-7-19/h2-5,8-19H,1,6-7H2,(H,36,37)
InChIKeyIEAPMUHIBUYIDS-UHFFFAOYSA-N
XLogP7.29
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.55
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[4-[(4-cyclopropyl-2-pyridinyl)oxy]-2-fluorophenyl]quinazolin-8-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[6-[4-[(4-cyclopropyl-2-pyridinyl)oxy]-2-fluorophenyl]quinazolin-8-yl]phenyl]prop-2-enamide (CID 134264776) is N-[3-[6-[4-[(4-cyclopropyl-2-pyridinyl)oxy]-2-fluorophenyl]quinazolin-8-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[6-[4-[(4-cyclopropyl-2-pyridinyl)oxy]-2-fluorophenyl]quinazolin-8-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[6-[4-[(4-cyclopropyl-2-pyridinyl)oxy]-2-fluorophenyl]quinazolin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cc(-c3ccc(Oc4cc(C5CC5)ccn4)cc3F)cc3cncnc23)c1.
What is the InChIKey of N-[3-[6-[4-[(4-cyclopropyl-2-pyridinyl)oxy]-2-fluorophenyl]quinazolin-8-yl]phenyl]prop-2-enamide?
The InChIKey is IEAPMUHIBUYIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23FN4O2/c1-2-29(37)36-24-5-3-4-21(13-24)27-14-22(12-23-17-33-18-35-31(23)27)26-9-8-25(16-28(26)32)38-30-15-20(10-11-34-30)19-6-7-19/h2-5,8-19H,1,6-7H2,(H,36,37).
What are the key properties of N-[3-[6-[4-[(4-cyclopropyl-2-pyridinyl)oxy]-2-fluorophenyl]quinazolin-8-yl]phenyl]prop-2-enamide?
N-[3-[6-[4-[(4-cyclopropyl-2-pyridinyl)oxy]-2-fluorophenyl]quinazolin-8-yl]phenyl]prop-2-enamide has a molecular weight of 502.55 g/mol, XLogP of 7.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[4-[(4-cyclopropyl-2-pyridinyl)oxy]-2-fluorophenyl]quinazolin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 134264776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).