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

C28H31FN4O — CID 166093891

IUPAC4-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(2-propan-2-ylmorpholin-4-yl)phenyl]pyridin-2-amine
SMILESC=C1NCCc2cc(-c3c(N)ncc(-c4ccc(N5CCOC(C(C)C)C5)cc4)c3F)ccc21
InChIInChI=1S/C28H31FN4O/c1-17(2)25-16-33(12-13-34-25)22-7-4-19(5-8-22)24-15-32-28(30)26(27(24)29)21-6-9-23-18(3)31-11-10-20(23)14-21/h4-9,14-15,17,25,31H,3,10-13,16H2,1-2H3,(H2,30,32)
InChIKeyZAVNWFKVWREEGI-UHFFFAOYSA-N
MW458.58 g/mol
LogP5.11
Rot. Bonds4

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

4-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(2-propan-2-ylmorpholin-4-yl)phenyl]pyridin-2-amine (PubChem CID 166093891) has the molecular formula C28H31FN4O and a molecular weight of 458.58 g/mol. Its IUPAC name is 4-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(2-propan-2-ylmorpholin-4-yl)phenyl]pyridin-2-amine.

Molecular Properties

Compound Name4-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(2-propan-2-ylmorpholin-4-yl)phenyl]pyridin-2-amine
PubChem CID166093891
Molecular FormulaC28H31FN4O
Molecular Weight458.58 g/mol
Exact Mass458.25
IUPAC Name4-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(2-propan-2-ylmorpholin-4-yl)phenyl]pyridin-2-amine
SMILESC=C1NCCc2cc(-c3c(N)ncc(-c4ccc(N5CCOC(C(C)C)C5)cc4)c3F)ccc21
InChIInChI=1S/C28H31FN4O/c1-17(2)25-16-33(12-13-34-25)22-7-4-19(5-8-22)24-15-32-28(30)26(27(24)29)21-6-9-23-18(3)31-11-10-20(23)14-21/h4-9,14-15,17,25,31H,3,10-13,16H2,1-2H3,(H2,30,32)
InChIKeyZAVNWFKVWREEGI-UHFFFAOYSA-N
XLogP5.11
TPSA63.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(2-propan-2-ylmorpholin-4-yl)phenyl]pyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(2-propan-2-ylmorpholin-4-yl)phenyl]pyridin-2-amine?
The IUPAC name of 4-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(2-propan-2-ylmorpholin-4-yl)phenyl]pyridin-2-amine (CID 166093891) is 4-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(2-propan-2-ylmorpholin-4-yl)phenyl]pyridin-2-amine.
What is the SMILES notation for 4-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(2-propan-2-ylmorpholin-4-yl)phenyl]pyridin-2-amine?
The canonical SMILES for 4-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(2-propan-2-ylmorpholin-4-yl)phenyl]pyridin-2-amine is C=C1NCCc2cc(-c3c(N)ncc(-c4ccc(N5CCOC(C(C)C)C5)cc4)c3F)ccc21.
What is the InChIKey of 4-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(2-propan-2-ylmorpholin-4-yl)phenyl]pyridin-2-amine?
The InChIKey is ZAVNWFKVWREEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O/c1-17(2)25-16-33(12-13-34-25)22-7-4-19(5-8-22)24-15-32-28(30)26(27(24)29)21-6-9-23-18(3)31-11-10-20(23)14-21/h4-9,14-15,17,25,31H,3,10-13,16H2,1-2H3,(H2,30,32).
What are the key properties of 4-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(2-propan-2-ylmorpholin-4-yl)phenyl]pyridin-2-amine?
4-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(2-propan-2-ylmorpholin-4-yl)phenyl]pyridin-2-amine has a molecular weight of 458.58 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(2-propan-2-ylmorpholin-4-yl)phenyl]pyridin-2-amine is sourced from PubChem (CID 166093891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).