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

C24H21ClFN9O — CID 58876844

IUPACN-[(E)-[5-(3-chloro-5-pyridazin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESFc1cnc(N/N=C/c2ccc(Nc3cc(Cl)cc(-c4ccnnc4)c3)cn2)nc1N1CCOCC1
InChIInChI=1S/C24H21ClFN9O/c25-18-9-17(16-3-4-29-30-12-16)10-21(11-18)32-20-2-1-19(27-13-20)14-31-34-24-28-15-22(26)23(33-24)35-5-7-36-8-6-35/h1-4,9-15,32H,5-8H2,(H,28,33,34)/b31-14+
InChIKeyLKYIICPTDZOVLJ-XAZZYMPDSA-N
MW505.95 g/mol
LogP4.15
Rot. Bonds7

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

N-[(E)-[5-(3-chloro-5-pyridazin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 58876844) has the molecular formula C24H21ClFN9O and a molecular weight of 505.95 g/mol. Its IUPAC name is N-[(E)-[5-(3-chloro-5-pyridazin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(E)-[5-(3-chloro-5-pyridazin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID58876844
Molecular FormulaC24H21ClFN9O
Molecular Weight505.95 g/mol
Exact Mass505.15
IUPAC NameN-[(E)-[5-(3-chloro-5-pyridazin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESFc1cnc(N/N=C/c2ccc(Nc3cc(Cl)cc(-c4ccnnc4)c3)cn2)nc1N1CCOCC1
InChIInChI=1S/C24H21ClFN9O/c25-18-9-17(16-3-4-29-30-12-16)10-21(11-18)32-20-2-1-19(27-13-20)14-31-34-24-28-15-22(26)23(33-24)35-5-7-36-8-6-35/h1-4,9-15,32H,5-8H2,(H,28,33,34)/b31-14+
InChIKeyLKYIICPTDZOVLJ-XAZZYMPDSA-N
XLogP4.15
TPSA113.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.95
LogP ≤ 54.15
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-pyridazin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of N-[(E)-[5-(3-chloro-5-pyridazin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (CID 58876844) is N-[(E)-[5-(3-chloro-5-pyridazin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for N-[(E)-[5-(3-chloro-5-pyridazin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for N-[(E)-[5-(3-chloro-5-pyridazin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is Fc1cnc(N/N=C/c2ccc(Nc3cc(Cl)cc(-c4ccnnc4)c3)cn2)nc1N1CCOCC1.
What is the InChIKey of N-[(E)-[5-(3-chloro-5-pyridazin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is LKYIICPTDZOVLJ-XAZZYMPDSA-N. The full InChI is InChI=1S/C24H21ClFN9O/c25-18-9-17(16-3-4-29-30-12-16)10-21(11-18)32-20-2-1-19(27-13-20)14-31-34-24-28-15-22(26)23(33-24)35-5-7-36-8-6-35/h1-4,9-15,32H,5-8H2,(H,28,33,34)/b31-14+.
What are the key properties of N-[(E)-[5-(3-chloro-5-pyridazin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
N-[(E)-[5-(3-chloro-5-pyridazin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 505.95 g/mol, XLogP of 4.15, 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-pyridazin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 58876844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).