2-fluoro-6-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]aniline

C22H21FN6O — CID 118890842

IUPAC2-fluoro-6-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]aniline
SMILESC[C@@H]1COCCN1c1cc(-c2cccc(F)c2N)c2ccnc(-c3ccn[nH]3)c2n1
InChIInChI=1S/C22H21FN6O/c1-13-12-30-10-9-29(13)19-11-16(14-3-2-4-17(23)20(14)24)15-5-7-25-22(21(15)27-19)18-6-8-26-28-18/h2-8,11,13H,9-10,12,24H2,1H3,(H,26,28)/t13-/m1/s1
InChIKeyXDWMVLMBPVLMJU-CYBMUJFWSA-N
MW404.45 g/mol
LogP3.63
Rot. Bonds3

About 2-fluoro-6-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]aniline

2-fluoro-6-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]aniline (PubChem CID 118890842) has the molecular formula C22H21FN6O and a molecular weight of 404.45 g/mol. Its IUPAC name is 2-fluoro-6-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]aniline.

Molecular Properties

Compound Name2-fluoro-6-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]aniline
PubChem CID118890842
Molecular FormulaC22H21FN6O
Molecular Weight404.45 g/mol
Exact Mass404.18
IUPAC Name2-fluoro-6-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]aniline
SMILESC[C@@H]1COCCN1c1cc(-c2cccc(F)c2N)c2ccnc(-c3ccn[nH]3)c2n1
InChIInChI=1S/C22H21FN6O/c1-13-12-30-10-9-29(13)19-11-16(14-3-2-4-17(23)20(14)24)15-5-7-25-22(21(15)27-19)18-6-8-26-28-18/h2-8,11,13H,9-10,12,24H2,1H3,(H,26,28)/t13-/m1/s1
InChIKeyXDWMVLMBPVLMJU-CYBMUJFWSA-N
XLogP3.63
TPSA92.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]aniline?
The IUPAC name of 2-fluoro-6-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]aniline (CID 118890842) is 2-fluoro-6-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]aniline.
What is the SMILES notation for 2-fluoro-6-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]aniline?
The canonical SMILES for 2-fluoro-6-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]aniline is C[C@@H]1COCCN1c1cc(-c2cccc(F)c2N)c2ccnc(-c3ccn[nH]3)c2n1.
What is the InChIKey of 2-fluoro-6-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]aniline?
The InChIKey is XDWMVLMBPVLMJU-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H21FN6O/c1-13-12-30-10-9-29(13)19-11-16(14-3-2-4-17(23)20(14)24)15-5-7-25-22(21(15)27-19)18-6-8-26-28-18/h2-8,11,13H,9-10,12,24H2,1H3,(H,26,28)/t13-/m1/s1.
What are the key properties of 2-fluoro-6-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]aniline?
2-fluoro-6-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]aniline has a molecular weight of 404.45 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]aniline is sourced from PubChem (CID 118890842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).