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

C25H28FN7OS — CID 58876739

IUPAC5-fluoro-N-[(E)-[5-[3-methyl-4-(thiolan-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
SMILESCc1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)ccc1C1CCCS1
InChIInChI=1S/C25H28FN7OS/c1-17-13-18(6-7-21(17)23-3-2-12-35-23)30-20-5-4-19(27-14-20)15-29-32-25-28-16-22(26)24(31-25)33-8-10-34-11-9-33/h4-7,13-16,23,30H,2-3,8-12H2,1H3,(H,28,31,32)/b29-15+
InChIKeyOUGQTOCYAJGLJF-WKULSOCRSA-N
MW493.61 g/mol
LogP4.91
Rot. Bonds7

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

5-fluoro-N-[(E)-[5-[3-methyl-4-(thiolan-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 58876739) 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-4-(thiolan-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-[(E)-[5-[3-methyl-4-(thiolan-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID58876739
Molecular FormulaC25H28FN7OS
Molecular Weight493.61 g/mol
Exact Mass493.21
IUPAC Name5-fluoro-N-[(E)-[5-[3-methyl-4-(thiolan-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
SMILESCc1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)ccc1C1CCCS1
InChIInChI=1S/C25H28FN7OS/c1-17-13-18(6-7-21(17)23-3-2-12-35-23)30-20-5-4-19(27-14-20)15-29-32-25-28-16-22(26)24(31-25)33-8-10-34-11-9-33/h4-7,13-16,23,30H,2-3,8-12H2,1H3,(H,28,31,32)/b29-15+
InChIKeyOUGQTOCYAJGLJF-WKULSOCRSA-N
XLogP4.91
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 ≤ 54.91
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-4-(thiolan-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-[(E)-[5-[3-methyl-4-(thiolan-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine (CID 58876739) is 5-fluoro-N-[(E)-[5-[3-methyl-4-(thiolan-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-[(E)-[5-[3-methyl-4-(thiolan-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-[(E)-[5-[3-methyl-4-(thiolan-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine is Cc1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)ccc1C1CCCS1.
What is the InChIKey of 5-fluoro-N-[(E)-[5-[3-methyl-4-(thiolan-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is OUGQTOCYAJGLJF-WKULSOCRSA-N. The full InChI is InChI=1S/C25H28FN7OS/c1-17-13-18(6-7-21(17)23-3-2-12-35-23)30-20-5-4-19(27-14-20)15-29-32-25-28-16-22(26)24(31-25)33-8-10-34-11-9-33/h4-7,13-16,23,30H,2-3,8-12H2,1H3,(H,28,31,32)/b29-15+.
What are the key properties of 5-fluoro-N-[(E)-[5-[3-methyl-4-(thiolan-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
5-fluoro-N-[(E)-[5-[3-methyl-4-(thiolan-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 493.61 g/mol, XLogP of 4.91, 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-4-(thiolan-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 58876739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).