5-[2-amino-3-(4-amino-2-fluorophenyl)-1,2-dihydropyridin-5-yl]-2-[[(2S)-1,4-dioxan-2-yl]methoxy]phenol

C22H24FN3O4 — CID 129135751

IUPAC5-[2-amino-3-(4-amino-2-fluorophenyl)-1,2-dihydropyridin-5-yl]-2-[[(2S)-1,4-dioxan-2-yl]methoxy]phenol
SMILESNc1ccc(C2=CC(c3ccc(OC[C@@H]4COCCO4)c(O)c3)=CNC2N)c(F)c1
InChIInChI=1S/C22H24FN3O4/c23-19-9-15(24)2-3-17(19)18-7-14(10-26-22(18)25)13-1-4-21(20(27)8-13)30-12-16-11-28-5-6-29-16/h1-4,7-10,16,22,26-27H,5-6,11-12,24-25H2/t16-,22?/m0/s1
InChIKeyVJRRJSPTDMLHME-CISYCMJJSA-N
MW413.45 g/mol
LogP2.22
Rot. Bonds5

About 5-[2-amino-3-(4-amino-2-fluorophenyl)-1,2-dihydropyridin-5-yl]-2-[[(2S)-1,4-dioxan-2-yl]methoxy]phenol

5-[2-amino-3-(4-amino-2-fluorophenyl)-1,2-dihydropyridin-5-yl]-2-[[(2S)-1,4-dioxan-2-yl]methoxy]phenol (PubChem CID 129135751) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is 5-[2-amino-3-(4-amino-2-fluorophenyl)-1,2-dihydropyridin-5-yl]-2-[[(2S)-1,4-dioxan-2-yl]methoxy]phenol.

Molecular Properties

Compound Name5-[2-amino-3-(4-amino-2-fluorophenyl)-1,2-dihydropyridin-5-yl]-2-[[(2S)-1,4-dioxan-2-yl]methoxy]phenol
PubChem CID129135751
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Name5-[2-amino-3-(4-amino-2-fluorophenyl)-1,2-dihydropyridin-5-yl]-2-[[(2S)-1,4-dioxan-2-yl]methoxy]phenol
SMILESNc1ccc(C2=CC(c3ccc(OC[C@@H]4COCCO4)c(O)c3)=CNC2N)c(F)c1
InChIInChI=1S/C22H24FN3O4/c23-19-9-15(24)2-3-17(19)18-7-14(10-26-22(18)25)13-1-4-21(20(27)8-13)30-12-16-11-28-5-6-29-16/h1-4,7-10,16,22,26-27H,5-6,11-12,24-25H2/t16-,22?/m0/s1
InChIKeyVJRRJSPTDMLHME-CISYCMJJSA-N
XLogP2.22
TPSA111.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-[6-amino-5-(4-amino-2-fluorophenyl)-3-pyridinyl]-2-[[(2R)-1,4-dioxan-2-yl]methoxy]phenol
CID 129135660
N-[4-[2-amino-5-[4-(1,3-dioxolan-4-ylmethoxy)-3-methoxyphenyl]-1,2-dihydropyridin-3-yl]-3-fluorophenyl]-5-(5-methyl-1,2-dihydropyridin-2-yl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 163826775
N-[4-[2-amino-5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-hydroxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-2-pyridinyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 118657286
2-(1,4-dioxan-2-ylmethoxy)-6-fluorobenzonitrile
CID 136542710
1-amino-1-[2-(1,4-dioxan-2-ylmethoxy)-4-fluorophenyl]-3-methylurea
CID 144641252
N-[5-(1,4-dioxan-2-ylmethoxy)-4-fluoronaphthalen-2-yl]pyridine-2-carboxamide
CID 153496105
7-[[(2R)-1,4-dioxan-2-yl]methoxy]-5-fluoro-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridine
CID 175883661
4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-fluoro-N-methoxypyridin-3-amine
CID 162687373
3-fluoro-4-[(5-methyloxolan-2-yl)methoxy]aniline
CID 103132575
3-(1,4-dioxan-2-ylmethoxy)-4-methylpyridine
CID 175366959
3-amino-N-[1-(1,4-dioxan-2-ylmethoxy)-8-fluoroisoquinolin-6-yl]pyridine-2-carboxamide
CID 146626671
5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 166487006

Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-3-(4-amino-2-fluorophenyl)-1,2-dihydropyridin-5-yl]-2-[[(2S)-1,4-dioxan-2-yl]methoxy]phenol?
The IUPAC name of 5-[2-amino-3-(4-amino-2-fluorophenyl)-1,2-dihydropyridin-5-yl]-2-[[(2S)-1,4-dioxan-2-yl]methoxy]phenol (CID 129135751) is 5-[2-amino-3-(4-amino-2-fluorophenyl)-1,2-dihydropyridin-5-yl]-2-[[(2S)-1,4-dioxan-2-yl]methoxy]phenol.
What is the SMILES notation for 5-[2-amino-3-(4-amino-2-fluorophenyl)-1,2-dihydropyridin-5-yl]-2-[[(2S)-1,4-dioxan-2-yl]methoxy]phenol?
The canonical SMILES for 5-[2-amino-3-(4-amino-2-fluorophenyl)-1,2-dihydropyridin-5-yl]-2-[[(2S)-1,4-dioxan-2-yl]methoxy]phenol is Nc1ccc(C2=CC(c3ccc(OC[C@@H]4COCCO4)c(O)c3)=CNC2N)c(F)c1.
What is the InChIKey of 5-[2-amino-3-(4-amino-2-fluorophenyl)-1,2-dihydropyridin-5-yl]-2-[[(2S)-1,4-dioxan-2-yl]methoxy]phenol?
The InChIKey is VJRRJSPTDMLHME-CISYCMJJSA-N. The full InChI is InChI=1S/C22H24FN3O4/c23-19-9-15(24)2-3-17(19)18-7-14(10-26-22(18)25)13-1-4-21(20(27)8-13)30-12-16-11-28-5-6-29-16/h1-4,7-10,16,22,26-27H,5-6,11-12,24-25H2/t16-,22?/m0/s1.
What are the key properties of 5-[2-amino-3-(4-amino-2-fluorophenyl)-1,2-dihydropyridin-5-yl]-2-[[(2S)-1,4-dioxan-2-yl]methoxy]phenol?
5-[2-amino-3-(4-amino-2-fluorophenyl)-1,2-dihydropyridin-5-yl]-2-[[(2S)-1,4-dioxan-2-yl]methoxy]phenol has a molecular weight of 413.45 g/mol, XLogP of 2.22, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-3-(4-amino-2-fluorophenyl)-1,2-dihydropyridin-5-yl]-2-[[(2S)-1,4-dioxan-2-yl]methoxy]phenol is sourced from PubChem (CID 129135751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).