4-[8-[3-[[(E)-but-2-enoyl]amino]phenyl]quinazolin-6-yl]-N-(4-cyclopropyl-2-pyridinyl)-2-fluorobenzamide

C33H26FN5O2 — CID 166829161

IUPAC4-[8-[3-[[(E)-but-2-enoyl]amino]phenyl]quinazolin-6-yl]-N-(4-cyclopropyl-2-pyridinyl)-2-fluorobenzamide
SMILESC/C=C/C(=O)Nc1cccc(-c2cc(-c3ccc(C(=O)Nc4cc(C5CC5)ccn4)c(F)c3)cc3cncnc23)c1
InChIInChI=1S/C33H26FN5O2/c1-2-4-31(40)38-26-6-3-5-23(14-26)28-15-24(13-25-18-35-19-37-32(25)28)21-9-10-27(29(34)16-21)33(41)39-30-17-22(11-12-36-30)20-7-8-20/h2-6,9-20H,7-8H2,1H3,(H,38,40)(H,36,39,41)/b4-2+
InChIKeyJDNWYOJFUVTSLW-DUXPYHPUSA-N
MW543.60 g/mol
LogP7.14
Rot. Bonds7

About 4-[8-[3-[[(E)-but-2-enoyl]amino]phenyl]quinazolin-6-yl]-N-(4-cyclopropyl-2-pyridinyl)-2-fluorobenzamide

4-[8-[3-[[(E)-but-2-enoyl]amino]phenyl]quinazolin-6-yl]-N-(4-cyclopropyl-2-pyridinyl)-2-fluorobenzamide (PubChem CID 166829161) has the molecular formula C33H26FN5O2 and a molecular weight of 543.60 g/mol. Its IUPAC name is 4-[8-[3-[[(E)-but-2-enoyl]amino]phenyl]quinazolin-6-yl]-N-(4-cyclopropyl-2-pyridinyl)-2-fluorobenzamide.

Molecular Properties

Compound Name4-[8-[3-[[(E)-but-2-enoyl]amino]phenyl]quinazolin-6-yl]-N-(4-cyclopropyl-2-pyridinyl)-2-fluorobenzamide
PubChem CID166829161
Molecular FormulaC33H26FN5O2
Molecular Weight543.60 g/mol
Exact Mass543.21
IUPAC Name4-[8-[3-[[(E)-but-2-enoyl]amino]phenyl]quinazolin-6-yl]-N-(4-cyclopropyl-2-pyridinyl)-2-fluorobenzamide
SMILESC/C=C/C(=O)Nc1cccc(-c2cc(-c3ccc(C(=O)Nc4cc(C5CC5)ccn4)c(F)c3)cc3cncnc23)c1
InChIInChI=1S/C33H26FN5O2/c1-2-4-31(40)38-26-6-3-5-23(14-26)28-15-24(13-25-18-35-19-37-32(25)28)21-9-10-27(29(34)16-21)33(41)39-30-17-22(11-12-36-30)20-7-8-20/h2-6,9-20H,7-8H2,1H3,(H,38,40)(H,36,39,41)/b4-2+
InChIKeyJDNWYOJFUVTSLW-DUXPYHPUSA-N
XLogP7.14
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.60
LogP ≤ 57.14
H-Bond Donors ≤ 52
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 4-[8-[3-[[(E)-but-2-enoyl]amino]phenyl]quinazolin-6-yl]-N-(4-cyclopropyl-2-pyridinyl)-2-fluorobenzamide?
The IUPAC name of 4-[8-[3-[[(E)-but-2-enoyl]amino]phenyl]quinazolin-6-yl]-N-(4-cyclopropyl-2-pyridinyl)-2-fluorobenzamide (CID 166829161) is 4-[8-[3-[[(E)-but-2-enoyl]amino]phenyl]quinazolin-6-yl]-N-(4-cyclopropyl-2-pyridinyl)-2-fluorobenzamide.
What is the SMILES notation for 4-[8-[3-[[(E)-but-2-enoyl]amino]phenyl]quinazolin-6-yl]-N-(4-cyclopropyl-2-pyridinyl)-2-fluorobenzamide?
The canonical SMILES for 4-[8-[3-[[(E)-but-2-enoyl]amino]phenyl]quinazolin-6-yl]-N-(4-cyclopropyl-2-pyridinyl)-2-fluorobenzamide is C/C=C/C(=O)Nc1cccc(-c2cc(-c3ccc(C(=O)Nc4cc(C5CC5)ccn4)c(F)c3)cc3cncnc23)c1.
What is the InChIKey of 4-[8-[3-[[(E)-but-2-enoyl]amino]phenyl]quinazolin-6-yl]-N-(4-cyclopropyl-2-pyridinyl)-2-fluorobenzamide?
The InChIKey is JDNWYOJFUVTSLW-DUXPYHPUSA-N. The full InChI is InChI=1S/C33H26FN5O2/c1-2-4-31(40)38-26-6-3-5-23(14-26)28-15-24(13-25-18-35-19-37-32(25)28)21-9-10-27(29(34)16-21)33(41)39-30-17-22(11-12-36-30)20-7-8-20/h2-6,9-20H,7-8H2,1H3,(H,38,40)(H,36,39,41)/b4-2+.
What are the key properties of 4-[8-[3-[[(E)-but-2-enoyl]amino]phenyl]quinazolin-6-yl]-N-(4-cyclopropyl-2-pyridinyl)-2-fluorobenzamide?
4-[8-[3-[[(E)-but-2-enoyl]amino]phenyl]quinazolin-6-yl]-N-(4-cyclopropyl-2-pyridinyl)-2-fluorobenzamide has a molecular weight of 543.60 g/mol, XLogP of 7.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[3-[[(E)-but-2-enoyl]amino]phenyl]quinazolin-6-yl]-N-(4-cyclopropyl-2-pyridinyl)-2-fluorobenzamide is sourced from PubChem (CID 166829161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).