N-[3-[6-amino-5-[6-(4-fluorophenoxy)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

C24H18FN5O3 — CID 86721816

IUPACN-[3-[6-amino-5-[6-(4-fluorophenoxy)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2ncnc(N)c2-c2ccc(Oc3ccc(F)cc3)nc2)c1
InChIInChI=1S/C24H18FN5O3/c1-2-20(31)30-17-4-3-5-19(12-17)33-24-22(23(26)28-14-29-24)15-6-11-21(27-13-15)32-18-9-7-16(25)8-10-18/h2-14H,1H2,(H,30,31)(H2,26,28,29)
InChIKeyHBYJSAICBWSCBV-UHFFFAOYSA-N
MW443.44 g/mol
LogP4.97
Rot. Bonds7

About N-[3-[6-amino-5-[6-(4-fluorophenoxy)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[6-amino-5-[6-(4-fluorophenoxy)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 86721816) has the molecular formula C24H18FN5O3 and a molecular weight of 443.44 g/mol. Its IUPAC name is N-[3-[6-amino-5-[6-(4-fluorophenoxy)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[6-amino-5-[6-(4-fluorophenoxy)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID86721816
Molecular FormulaC24H18FN5O3
Molecular Weight443.44 g/mol
Exact Mass443.14
IUPAC NameN-[3-[6-amino-5-[6-(4-fluorophenoxy)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2ncnc(N)c2-c2ccc(Oc3ccc(F)cc3)nc2)c1
InChIInChI=1S/C24H18FN5O3/c1-2-20(31)30-17-4-3-5-19(12-17)33-24-22(23(26)28-14-29-24)15-6-11-21(27-13-15)32-18-9-7-16(25)8-10-18/h2-14H,1H2,(H,30,31)(H2,26,28,29)
InChIKeyHBYJSAICBWSCBV-UHFFFAOYSA-N
XLogP4.97
TPSA112.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-amino-5-[6-(4-fluorophenoxy)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[6-amino-5-[6-(4-fluorophenoxy)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 86721816) is N-[3-[6-amino-5-[6-(4-fluorophenoxy)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[6-amino-5-[6-(4-fluorophenoxy)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[6-amino-5-[6-(4-fluorophenoxy)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2ncnc(N)c2-c2ccc(Oc3ccc(F)cc3)nc2)c1.
What is the InChIKey of N-[3-[6-amino-5-[6-(4-fluorophenoxy)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is HBYJSAICBWSCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN5O3/c1-2-20(31)30-17-4-3-5-19(12-17)33-24-22(23(26)28-14-29-24)15-6-11-21(27-13-15)32-18-9-7-16(25)8-10-18/h2-14H,1H2,(H,30,31)(H2,26,28,29).
What are the key properties of N-[3-[6-amino-5-[6-(4-fluorophenoxy)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[6-amino-5-[6-(4-fluorophenoxy)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 443.44 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-amino-5-[6-(4-fluorophenoxy)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 86721816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).