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

C25H23ClFN9O — CID 58876716

IUPACN-[(E)-[5-[3-chloro-5-(4-methylpyridazin-3-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESCc1ccnnc1-c1cc(Cl)cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)c1
InChIInChI=1S/C25H23ClFN9O/c1-16-4-5-30-34-23(16)17-10-18(26)12-21(11-17)32-20-3-2-19(28-13-20)14-31-35-25-29-15-22(27)24(33-25)36-6-8-37-9-7-36/h2-5,10-15,32H,6-9H2,1H3,(H,29,33,35)/b31-14+
InChIKeyUBJZOTYEPIKVDM-XAZZYMPDSA-N
MW519.97 g/mol
LogP4.46
Rot. Bonds7

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

N-[(E)-[5-[3-chloro-5-(4-methylpyridazin-3-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 58876716) has the molecular formula C25H23ClFN9O and a molecular weight of 519.97 g/mol. Its IUPAC name is N-[(E)-[5-[3-chloro-5-(4-methylpyridazin-3-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(E)-[5-[3-chloro-5-(4-methylpyridazin-3-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID58876716
Molecular FormulaC25H23ClFN9O
Molecular Weight519.97 g/mol
Exact Mass519.17
IUPAC NameN-[(E)-[5-[3-chloro-5-(4-methylpyridazin-3-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESCc1ccnnc1-c1cc(Cl)cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)c1
InChIInChI=1S/C25H23ClFN9O/c1-16-4-5-30-34-23(16)17-10-18(26)12-21(11-17)32-20-3-2-19(28-13-20)14-31-35-25-29-15-22(27)24(33-25)36-6-8-37-9-7-36/h2-5,10-15,32H,6-9H2,1H3,(H,29,33,35)/b31-14+
InChIKeyUBJZOTYEPIKVDM-XAZZYMPDSA-N
XLogP4.46
TPSA113.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.97
LogP ≤ 54.46
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 N-[(E)-[5-[3-chloro-5-(4-methylpyridazin-3-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of N-[(E)-[5-[3-chloro-5-(4-methylpyridazin-3-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (CID 58876716) is N-[(E)-[5-[3-chloro-5-(4-methylpyridazin-3-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for N-[(E)-[5-[3-chloro-5-(4-methylpyridazin-3-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for N-[(E)-[5-[3-chloro-5-(4-methylpyridazin-3-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is Cc1ccnnc1-c1cc(Cl)cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)c1.
What is the InChIKey of N-[(E)-[5-[3-chloro-5-(4-methylpyridazin-3-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is UBJZOTYEPIKVDM-XAZZYMPDSA-N. The full InChI is InChI=1S/C25H23ClFN9O/c1-16-4-5-30-34-23(16)17-10-18(26)12-21(11-17)32-20-3-2-19(28-13-20)14-31-35-25-29-15-22(27)24(33-25)36-6-8-37-9-7-36/h2-5,10-15,32H,6-9H2,1H3,(H,29,33,35)/b31-14+.
What are the key properties of N-[(E)-[5-[3-chloro-5-(4-methylpyridazin-3-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
N-[(E)-[5-[3-chloro-5-(4-methylpyridazin-3-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 519.97 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-[3-chloro-5-(4-methylpyridazin-3-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 58876716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).