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

C25H28FN7OS — CID 58877336

IUPAC5-fluoro-N-[(E)-[5-[3-methyl-5-(thiolan-3-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
SMILESCc1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)cc(C2CCSC2)c1
InChIInChI=1S/C25H28FN7OS/c1-17-10-19(18-4-9-35-16-18)12-22(11-17)30-21-3-2-20(27-13-21)14-29-32-25-28-15-23(26)24(31-25)33-5-7-34-8-6-33/h2-3,10-15,18,30H,4-9,16H2,1H3,(H,28,31,32)/b29-14+
InChIKeyOBJFBJVIWZVTBZ-IPPBACCNSA-N
MW493.61 g/mol
LogP4.57
Rot. Bonds7

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

5-fluoro-N-[(E)-[5-[3-methyl-5-(thiolan-3-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 58877336) has the molecular formula C25H28FN7OS and a molecular weight of 493.61 g/mol. Its IUPAC name is 5-fluoro-N-[(E)-[5-[3-methyl-5-(thiolan-3-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-[(E)-[5-[3-methyl-5-(thiolan-3-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID58877336
Molecular FormulaC25H28FN7OS
Molecular Weight493.61 g/mol
Exact Mass493.21
IUPAC Name5-fluoro-N-[(E)-[5-[3-methyl-5-(thiolan-3-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
SMILESCc1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)cc(C2CCSC2)c1
InChIInChI=1S/C25H28FN7OS/c1-17-10-19(18-4-9-35-16-18)12-22(11-17)30-21-3-2-20(27-13-21)14-29-32-25-28-15-23(26)24(31-25)33-5-7-34-8-6-33/h2-3,10-15,18,30H,4-9,16H2,1H3,(H,28,31,32)/b29-14+
InChIKeyOBJFBJVIWZVTBZ-IPPBACCNSA-N
XLogP4.57
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(thiolan-3-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-[(E)-[5-[3-methyl-5-(thiolan-3-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine (CID 58877336) is 5-fluoro-N-[(E)-[5-[3-methyl-5-(thiolan-3-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-(thiolan-3-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-[(E)-[5-[3-methyl-5-(thiolan-3-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine is Cc1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)cc(C2CCSC2)c1.
What is the InChIKey of 5-fluoro-N-[(E)-[5-[3-methyl-5-(thiolan-3-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is OBJFBJVIWZVTBZ-IPPBACCNSA-N. The full InChI is InChI=1S/C25H28FN7OS/c1-17-10-19(18-4-9-35-16-18)12-22(11-17)30-21-3-2-20(27-13-21)14-29-32-25-28-15-23(26)24(31-25)33-5-7-34-8-6-33/h2-3,10-15,18,30H,4-9,16H2,1H3,(H,28,31,32)/b29-14+.
What are the key properties of 5-fluoro-N-[(E)-[5-[3-methyl-5-(thiolan-3-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
5-fluoro-N-[(E)-[5-[3-methyl-5-(thiolan-3-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 493.61 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(E)-[5-[3-methyl-5-(thiolan-3-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 58877336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).