N-[3-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C19H16FN5O2 — CID 86724331

IUPACN-[3-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)c1
InChIInChI=1S/C19H16FN5O2/c1-2-17(27)22-13-4-3-5-14(10-13)23-18-16(20)11-21-19(25-18)24-12-6-8-15(26)9-7-12/h2-11,26H,1H2,(H,22,27)(H2,21,23,24,25)
InChIKeyGVLYUASGCWQGPF-UHFFFAOYSA-N
MW365.37 g/mol
LogP3.93
Rot. Bonds6

About N-[3-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 86724331) has the molecular formula C19H16FN5O2 and a molecular weight of 365.37 g/mol. Its IUPAC name is N-[3-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID86724331
Molecular FormulaC19H16FN5O2
Molecular Weight365.37 g/mol
Exact Mass365.13
IUPAC NameN-[3-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)c1
InChIInChI=1S/C19H16FN5O2/c1-2-17(27)22-13-4-3-5-14(10-13)23-18-16(20)11-21-19(25-18)24-12-6-8-15(26)9-7-12/h2-11,26H,1H2,(H,22,27)(H2,21,23,24,25)
InChIKeyGVLYUASGCWQGPF-UHFFFAOYSA-N
XLogP3.93
TPSA99.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 86724331) is N-[3-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)c1.
What is the InChIKey of N-[3-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is GVLYUASGCWQGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O2/c1-2-17(27)22-13-4-3-5-14(10-13)23-18-16(20)11-21-19(25-18)24-12-6-8-15(26)9-7-12/h2-11,26H,1H2,(H,22,27)(H2,21,23,24,25).
What are the key properties of N-[3-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 365.37 g/mol, XLogP of 3.93, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 86724331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).