5-fluoro-N-[(E)-[5-[3-methyl-5-(1,3-thiazol-5-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine

C24H23FN8OS — CID 58877328

IUPAC5-fluoro-N-[(E)-[5-[3-methyl-5-(1,3-thiazol-5-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
SMILESCc1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)cc(-c2cncs2)c1
InChIInChI=1S/C24H23FN8OS/c1-16-8-17(22-14-26-15-35-22)10-20(9-16)30-19-3-2-18(27-11-19)12-29-32-24-28-13-21(25)23(31-24)33-4-6-34-7-5-33/h2-3,8-15,30H,4-7H2,1H3,(H,28,31,32)/b29-12+
InChIKeyYARGDXQOXPHQHO-XKJRVUDJSA-N
MW490.57 g/mol
LogP4.47
Rot. Bonds7

About 5-fluoro-N-[(E)-[5-[3-methyl-5-(1,3-thiazol-5-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine

5-fluoro-N-[(E)-[5-[3-methyl-5-(1,3-thiazol-5-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 58877328) has the molecular formula C24H23FN8OS and a molecular weight of 490.57 g/mol. Its IUPAC name is 5-fluoro-N-[(E)-[5-[3-methyl-5-(1,3-thiazol-5-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-[(E)-[5-[3-methyl-5-(1,3-thiazol-5-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID58877328
Molecular FormulaC24H23FN8OS
Molecular Weight490.57 g/mol
Exact Mass490.17
IUPAC Name5-fluoro-N-[(E)-[5-[3-methyl-5-(1,3-thiazol-5-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
SMILESCc1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)cc(-c2cncs2)c1
InChIInChI=1S/C24H23FN8OS/c1-16-8-17(22-14-26-15-35-22)10-20(9-16)30-19-3-2-18(27-11-19)12-29-32-24-28-13-21(25)23(31-24)33-4-6-34-7-5-33/h2-3,8-15,30H,4-7H2,1H3,(H,28,31,32)/b29-12+
InChIKeyYARGDXQOXPHQHO-XKJRVUDJSA-N
XLogP4.47
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(E)-[5-[3-methyl-5-(1,3-thiazol-5-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-[(E)-[5-[3-methyl-5-(1,3-thiazol-5-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine (CID 58877328) is 5-fluoro-N-[(E)-[5-[3-methyl-5-(1,3-thiazol-5-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-[(E)-[5-[3-methyl-5-(1,3-thiazol-5-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-[(E)-[5-[3-methyl-5-(1,3-thiazol-5-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine is Cc1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)cc(-c2cncs2)c1.
What is the InChIKey of 5-fluoro-N-[(E)-[5-[3-methyl-5-(1,3-thiazol-5-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is YARGDXQOXPHQHO-XKJRVUDJSA-N. The full InChI is InChI=1S/C24H23FN8OS/c1-16-8-17(22-14-26-15-35-22)10-20(9-16)30-19-3-2-18(27-11-19)12-29-32-24-28-13-21(25)23(31-24)33-4-6-34-7-5-33/h2-3,8-15,30H,4-7H2,1H3,(H,28,31,32)/b29-12+.
What are the key properties of 5-fluoro-N-[(E)-[5-[3-methyl-5-(1,3-thiazol-5-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
5-fluoro-N-[(E)-[5-[3-methyl-5-(1,3-thiazol-5-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 490.57 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(E)-[5-[3-methyl-5-(1,3-thiazol-5-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 58877328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).