6-fluoro-5-[2-fluoro-4-(3-methylmorpholin-4-yl)phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine

C26H26F2N4O — CID 166093548

IUPAC6-fluoro-5-[2-fluoro-4-(3-methylmorpholin-4-yl)phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine
SMILESC=C1NCCc2cc(-c3cc(-c4ccc(N5CCOCC5C)cc4F)c(F)nc3N)ccc21
InChIInChI=1S/C26H26F2N4O/c1-15-14-33-10-9-32(15)19-4-6-21(24(27)12-19)23-13-22(26(29)31-25(23)28)17-3-5-20-16(2)30-8-7-18(20)11-17/h3-6,11-13,15,30H,2,7-10,14H2,1H3,(H2,29,31)
InChIKeyUVBONJNIMLLNEL-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.62
Rot. Bonds3

About 6-fluoro-5-[2-fluoro-4-(3-methylmorpholin-4-yl)phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine

6-fluoro-5-[2-fluoro-4-(3-methylmorpholin-4-yl)phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine (PubChem CID 166093548) has the molecular formula C26H26F2N4O and a molecular weight of 448.52 g/mol. Its IUPAC name is 6-fluoro-5-[2-fluoro-4-(3-methylmorpholin-4-yl)phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine.

Molecular Properties

Compound Name6-fluoro-5-[2-fluoro-4-(3-methylmorpholin-4-yl)phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine
PubChem CID166093548
Molecular FormulaC26H26F2N4O
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name6-fluoro-5-[2-fluoro-4-(3-methylmorpholin-4-yl)phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine
SMILESC=C1NCCc2cc(-c3cc(-c4ccc(N5CCOCC5C)cc4F)c(F)nc3N)ccc21
InChIInChI=1S/C26H26F2N4O/c1-15-14-33-10-9-32(15)19-4-6-21(24(27)12-19)23-13-22(26(29)31-25(23)28)17-3-5-20-16(2)30-8-7-18(20)11-17/h3-6,11-13,15,30H,2,7-10,14H2,1H3,(H2,29,31)
InChIKeyUVBONJNIMLLNEL-UHFFFAOYSA-N
XLogP4.62
TPSA63.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.62
H-Bond Donors ≤ 52
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 6-fluoro-5-[2-fluoro-4-(3-methylmorpholin-4-yl)phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine?
The IUPAC name of 6-fluoro-5-[2-fluoro-4-(3-methylmorpholin-4-yl)phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine (CID 166093548) is 6-fluoro-5-[2-fluoro-4-(3-methylmorpholin-4-yl)phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine.
What is the SMILES notation for 6-fluoro-5-[2-fluoro-4-(3-methylmorpholin-4-yl)phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine?
The canonical SMILES for 6-fluoro-5-[2-fluoro-4-(3-methylmorpholin-4-yl)phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine is C=C1NCCc2cc(-c3cc(-c4ccc(N5CCOCC5C)cc4F)c(F)nc3N)ccc21.
What is the InChIKey of 6-fluoro-5-[2-fluoro-4-(3-methylmorpholin-4-yl)phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine?
The InChIKey is UVBONJNIMLLNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O/c1-15-14-33-10-9-32(15)19-4-6-21(24(27)12-19)23-13-22(26(29)31-25(23)28)17-3-5-20-16(2)30-8-7-18(20)11-17/h3-6,11-13,15,30H,2,7-10,14H2,1H3,(H2,29,31).
What are the key properties of 6-fluoro-5-[2-fluoro-4-(3-methylmorpholin-4-yl)phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine?
6-fluoro-5-[2-fluoro-4-(3-methylmorpholin-4-yl)phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine has a molecular weight of 448.52 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-[2-fluoro-4-(3-methylmorpholin-4-yl)phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine is sourced from PubChem (CID 166093548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).