2-[3-fluoro-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]phenoxy]pyridine-4-carboxamide

C29H20FN5O3 — CID 134265289

IUPAC2-[3-fluoro-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]phenoxy]pyridine-4-carboxamide
SMILESC=CC(=O)Nc1cccc(-c2cc(-c3ccc(Oc4cc(C(N)=O)ccn4)cc3F)cc3cncnc23)c1
InChIInChI=1S/C29H20FN5O3/c1-2-26(36)35-21-5-3-4-17(11-21)24-12-19(10-20-15-32-16-34-28(20)24)23-7-6-22(14-25(23)30)38-27-13-18(29(31)37)8-9-33-27/h2-16H,1H2,(H2,31,37)(H,35,36)
InChIKeyRTWHUPNPDSSKOQ-UHFFFAOYSA-N
MW505.51 g/mol
LogP5.51
Rot. Bonds7

About 2-[3-fluoro-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]phenoxy]pyridine-4-carboxamide

2-[3-fluoro-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]phenoxy]pyridine-4-carboxamide (PubChem CID 134265289) has the molecular formula C29H20FN5O3 and a molecular weight of 505.51 g/mol. Its IUPAC name is 2-[3-fluoro-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]phenoxy]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[3-fluoro-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]phenoxy]pyridine-4-carboxamide
PubChem CID134265289
Molecular FormulaC29H20FN5O3
Molecular Weight505.51 g/mol
Exact Mass505.16
IUPAC Name2-[3-fluoro-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]phenoxy]pyridine-4-carboxamide
SMILESC=CC(=O)Nc1cccc(-c2cc(-c3ccc(Oc4cc(C(N)=O)ccn4)cc3F)cc3cncnc23)c1
InChIInChI=1S/C29H20FN5O3/c1-2-26(36)35-21-5-3-4-17(11-21)24-12-19(10-20-15-32-16-34-28(20)24)23-7-6-22(14-25(23)30)38-27-13-18(29(31)37)8-9-33-27/h2-16H,1H2,(H2,31,37)(H,35,36)
InChIKeyRTWHUPNPDSSKOQ-UHFFFAOYSA-N
XLogP5.51
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.51
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[3-fluoro-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]phenoxy]pyridine-4-carboxamide?
The IUPAC name of 2-[3-fluoro-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]phenoxy]pyridine-4-carboxamide (CID 134265289) is 2-[3-fluoro-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]phenoxy]pyridine-4-carboxamide.
What is the SMILES notation for 2-[3-fluoro-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]phenoxy]pyridine-4-carboxamide?
The canonical SMILES for 2-[3-fluoro-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]phenoxy]pyridine-4-carboxamide is C=CC(=O)Nc1cccc(-c2cc(-c3ccc(Oc4cc(C(N)=O)ccn4)cc3F)cc3cncnc23)c1.
What is the InChIKey of 2-[3-fluoro-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]phenoxy]pyridine-4-carboxamide?
The InChIKey is RTWHUPNPDSSKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20FN5O3/c1-2-26(36)35-21-5-3-4-17(11-21)24-12-19(10-20-15-32-16-34-28(20)24)23-7-6-22(14-25(23)30)38-27-13-18(29(31)37)8-9-33-27/h2-16H,1H2,(H2,31,37)(H,35,36).
What are the key properties of 2-[3-fluoro-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]phenoxy]pyridine-4-carboxamide?
2-[3-fluoro-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]phenoxy]pyridine-4-carboxamide has a molecular weight of 505.51 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]phenoxy]pyridine-4-carboxamide is sourced from PubChem (CID 134265289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).