N-ethyl-4-[5-[1-(2-fluoro-4-pyridinyl)ethenylamino]-2-methylphenyl]-6-propoxy-N-propylpyridin-2-amine

C27H33FN4O — CID 134380400

IUPACN-ethyl-4-[5-[1-(2-fluoro-4-pyridinyl)ethenylamino]-2-methylphenyl]-6-propoxy-N-propylpyridin-2-amine
SMILESC=C(Nc1ccc(C)c(-c2cc(OCCC)nc(N(CC)CCC)c2)c1)c1ccnc(F)c1
InChIInChI=1S/C27H33FN4O/c1-6-13-32(8-3)26-16-22(17-27(31-26)33-14-7-2)24-18-23(10-9-19(24)4)30-20(5)21-11-12-29-25(28)15-21/h9-12,15-18,30H,5-8,13-14H2,1-4H3
InChIKeyVETJBCFJIQAYCS-UHFFFAOYSA-N
MW448.59 g/mol
LogP6.70
Rot. Bonds11

About N-ethyl-4-[5-[1-(2-fluoro-4-pyridinyl)ethenylamino]-2-methylphenyl]-6-propoxy-N-propylpyridin-2-amine

N-ethyl-4-[5-[1-(2-fluoro-4-pyridinyl)ethenylamino]-2-methylphenyl]-6-propoxy-N-propylpyridin-2-amine (PubChem CID 134380400) has the molecular formula C27H33FN4O and a molecular weight of 448.59 g/mol. Its IUPAC name is N-ethyl-4-[5-[1-(2-fluoro-4-pyridinyl)ethenylamino]-2-methylphenyl]-6-propoxy-N-propylpyridin-2-amine.

Molecular Properties

Compound NameN-ethyl-4-[5-[1-(2-fluoro-4-pyridinyl)ethenylamino]-2-methylphenyl]-6-propoxy-N-propylpyridin-2-amine
PubChem CID134380400
Molecular FormulaC27H33FN4O
Molecular Weight448.59 g/mol
Exact Mass448.26
IUPAC NameN-ethyl-4-[5-[1-(2-fluoro-4-pyridinyl)ethenylamino]-2-methylphenyl]-6-propoxy-N-propylpyridin-2-amine
SMILESC=C(Nc1ccc(C)c(-c2cc(OCCC)nc(N(CC)CCC)c2)c1)c1ccnc(F)c1
InChIInChI=1S/C27H33FN4O/c1-6-13-32(8-3)26-16-22(17-27(31-26)33-14-7-2)24-18-23(10-9-19(24)4)30-20(5)21-11-12-29-25(28)15-21/h9-12,15-18,30H,5-8,13-14H2,1-4H3
InChIKeyVETJBCFJIQAYCS-UHFFFAOYSA-N
XLogP6.70
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[5-[1-(2-fluoro-4-pyridinyl)ethenylamino]-2-methylphenyl]-6-propoxy-N-propylpyridin-2-amine?
The IUPAC name of N-ethyl-4-[5-[1-(2-fluoro-4-pyridinyl)ethenylamino]-2-methylphenyl]-6-propoxy-N-propylpyridin-2-amine (CID 134380400) is N-ethyl-4-[5-[1-(2-fluoro-4-pyridinyl)ethenylamino]-2-methylphenyl]-6-propoxy-N-propylpyridin-2-amine.
What is the SMILES notation for N-ethyl-4-[5-[1-(2-fluoro-4-pyridinyl)ethenylamino]-2-methylphenyl]-6-propoxy-N-propylpyridin-2-amine?
The canonical SMILES for N-ethyl-4-[5-[1-(2-fluoro-4-pyridinyl)ethenylamino]-2-methylphenyl]-6-propoxy-N-propylpyridin-2-amine is C=C(Nc1ccc(C)c(-c2cc(OCCC)nc(N(CC)CCC)c2)c1)c1ccnc(F)c1.
What is the InChIKey of N-ethyl-4-[5-[1-(2-fluoro-4-pyridinyl)ethenylamino]-2-methylphenyl]-6-propoxy-N-propylpyridin-2-amine?
The InChIKey is VETJBCFJIQAYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O/c1-6-13-32(8-3)26-16-22(17-27(31-26)33-14-7-2)24-18-23(10-9-19(24)4)30-20(5)21-11-12-29-25(28)15-21/h9-12,15-18,30H,5-8,13-14H2,1-4H3.
What are the key properties of N-ethyl-4-[5-[1-(2-fluoro-4-pyridinyl)ethenylamino]-2-methylphenyl]-6-propoxy-N-propylpyridin-2-amine?
N-ethyl-4-[5-[1-(2-fluoro-4-pyridinyl)ethenylamino]-2-methylphenyl]-6-propoxy-N-propylpyridin-2-amine has a molecular weight of 448.59 g/mol, XLogP of 6.70, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[5-[1-(2-fluoro-4-pyridinyl)ethenylamino]-2-methylphenyl]-6-propoxy-N-propylpyridin-2-amine is sourced from PubChem (CID 134380400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).