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

C24H25ClFN7O2 — CID 58876973

IUPACN-[(E)-[5-[3-chloro-4-(oxolan-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESFc1cnc(N/N=C/c2ccc(Nc3ccc(C4CCCO4)c(Cl)c3)cn2)nc1N1CCOCC1
InChIInChI=1S/C24H25ClFN7O2/c25-20-12-16(5-6-19(20)22-2-1-9-35-22)30-18-4-3-17(27-13-18)14-29-32-24-28-15-21(26)23(31-24)33-7-10-34-11-8-33/h3-6,12-15,22,30H,1-2,7-11H2,(H,28,31,32)/b29-14+
InChIKeyVXDCBWMGSLHVJE-IPPBACCNSA-N
MW497.96 g/mol
LogP4.54
Rot. Bonds7

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

N-[(E)-[5-[3-chloro-4-(oxolan-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 58876973) has the molecular formula C24H25ClFN7O2 and a molecular weight of 497.96 g/mol. Its IUPAC name is N-[(E)-[5-[3-chloro-4-(oxolan-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(E)-[5-[3-chloro-4-(oxolan-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID58876973
Molecular FormulaC24H25ClFN7O2
Molecular Weight497.96 g/mol
Exact Mass497.17
IUPAC NameN-[(E)-[5-[3-chloro-4-(oxolan-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESFc1cnc(N/N=C/c2ccc(Nc3ccc(C4CCCO4)c(Cl)c3)cn2)nc1N1CCOCC1
InChIInChI=1S/C24H25ClFN7O2/c25-20-12-16(5-6-19(20)22-2-1-9-35-22)30-18-4-3-17(27-13-18)14-29-32-24-28-15-21(26)23(31-24)33-7-10-34-11-8-33/h3-6,12-15,22,30H,1-2,7-11H2,(H,28,31,32)/b29-14+
InChIKeyVXDCBWMGSLHVJE-IPPBACCNSA-N
XLogP4.54
TPSA96.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.96
LogP ≤ 54.54
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 N-[(E)-[5-[3-chloro-4-(oxolan-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of N-[(E)-[5-[3-chloro-4-(oxolan-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (CID 58876973) is N-[(E)-[5-[3-chloro-4-(oxolan-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for N-[(E)-[5-[3-chloro-4-(oxolan-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for N-[(E)-[5-[3-chloro-4-(oxolan-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is Fc1cnc(N/N=C/c2ccc(Nc3ccc(C4CCCO4)c(Cl)c3)cn2)nc1N1CCOCC1.
What is the InChIKey of N-[(E)-[5-[3-chloro-4-(oxolan-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is VXDCBWMGSLHVJE-IPPBACCNSA-N. The full InChI is InChI=1S/C24H25ClFN7O2/c25-20-12-16(5-6-19(20)22-2-1-9-35-22)30-18-4-3-17(27-13-18)14-29-32-24-28-15-21(26)23(31-24)33-7-10-34-11-8-33/h3-6,12-15,22,30H,1-2,7-11H2,(H,28,31,32)/b29-14+.
What are the key properties of N-[(E)-[5-[3-chloro-4-(oxolan-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
N-[(E)-[5-[3-chloro-4-(oxolan-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 497.96 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-[3-chloro-4-(oxolan-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 58876973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).