5-fluoro-N-[(E)-[5-(3-methyl-5-pyrazin-2-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine

C25H24FN9O — CID 58876744

IUPAC5-fluoro-N-[(E)-[5-(3-methyl-5-pyrazin-2-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
SMILESCc1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)cc(-c2cnccn2)c1
InChIInChI=1S/C25H24FN9O/c1-17-10-18(23-16-27-4-5-28-23)12-21(11-17)32-20-3-2-19(29-13-20)14-31-34-25-30-15-22(26)24(33-25)35-6-8-36-9-7-35/h2-5,10-16,32H,6-9H2,1H3,(H,30,33,34)/b31-14+
InChIKeyIFHOLQMMRXQNSP-XAZZYMPDSA-N
MW485.53 g/mol
LogP3.80
Rot. Bonds7

About 5-fluoro-N-[(E)-[5-(3-methyl-5-pyrazin-2-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine

5-fluoro-N-[(E)-[5-(3-methyl-5-pyrazin-2-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 58876744) has the molecular formula C25H24FN9O and a molecular weight of 485.53 g/mol. Its IUPAC name is 5-fluoro-N-[(E)-[5-(3-methyl-5-pyrazin-2-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-[(E)-[5-(3-methyl-5-pyrazin-2-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID58876744
Molecular FormulaC25H24FN9O
Molecular Weight485.53 g/mol
Exact Mass485.21
IUPAC Name5-fluoro-N-[(E)-[5-(3-methyl-5-pyrazin-2-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
SMILESCc1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)cc(-c2cnccn2)c1
InChIInChI=1S/C25H24FN9O/c1-17-10-18(23-16-27-4-5-28-23)12-21(11-17)32-20-3-2-19(29-13-20)14-31-34-25-30-15-22(26)24(33-25)35-6-8-36-9-7-35/h2-5,10-16,32H,6-9H2,1H3,(H,30,33,34)/b31-14+
InChIKeyIFHOLQMMRXQNSP-XAZZYMPDSA-N
XLogP3.80
TPSA113.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 53.80
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-pyrazin-2-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-[(E)-[5-(3-methyl-5-pyrazin-2-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine (CID 58876744) is 5-fluoro-N-[(E)-[5-(3-methyl-5-pyrazin-2-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-[(E)-[5-(3-methyl-5-pyrazin-2-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-[(E)-[5-(3-methyl-5-pyrazin-2-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine is Cc1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)cc(-c2cnccn2)c1.
What is the InChIKey of 5-fluoro-N-[(E)-[5-(3-methyl-5-pyrazin-2-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is IFHOLQMMRXQNSP-XAZZYMPDSA-N. The full InChI is InChI=1S/C25H24FN9O/c1-17-10-18(23-16-27-4-5-28-23)12-21(11-17)32-20-3-2-19(29-13-20)14-31-34-25-30-15-22(26)24(33-25)35-6-8-36-9-7-35/h2-5,10-16,32H,6-9H2,1H3,(H,30,33,34)/b31-14+.
What are the key properties of 5-fluoro-N-[(E)-[5-(3-methyl-5-pyrazin-2-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
5-fluoro-N-[(E)-[5-(3-methyl-5-pyrazin-2-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 485.53 g/mol, XLogP of 3.80, 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-pyrazin-2-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 58876744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).