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

C22H21FN6O — CID 155648481

IUPAC3-fluoro-4-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]aniline
SMILESC[C@@H]1COCCN1c1cc(-c2ccc(N)cc2F)c2ccnc(-c3ccn[nH]3)c2n1
InChIInChI=1S/C22H21FN6O/c1-13-12-30-9-8-29(13)20-11-17(15-3-2-14(24)10-18(15)23)16-4-6-25-22(21(16)27-20)19-5-7-26-28-19/h2-7,10-11,13H,8-9,12,24H2,1H3,(H,26,28)/t13-/m1/s1
InChIKeyCLKSCYCVDQMDKN-CYBMUJFWSA-N
MW404.45 g/mol
LogP3.63
Rot. Bonds3

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

3-fluoro-4-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]aniline (PubChem CID 155648481) has the molecular formula C22H21FN6O and a molecular weight of 404.45 g/mol. Its IUPAC name is 3-fluoro-4-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]aniline
PubChem CID155648481
Molecular FormulaC22H21FN6O
Molecular Weight404.45 g/mol
Exact Mass404.18
IUPAC Name3-fluoro-4-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]aniline
SMILESC[C@@H]1COCCN1c1cc(-c2ccc(N)cc2F)c2ccnc(-c3ccn[nH]3)c2n1
InChIInChI=1S/C22H21FN6O/c1-13-12-30-9-8-29(13)20-11-17(15-3-2-14(24)10-18(15)23)16-4-6-25-22(21(16)27-20)19-5-7-26-28-19/h2-7,10-11,13H,8-9,12,24H2,1H3,(H,26,28)/t13-/m1/s1
InChIKeyCLKSCYCVDQMDKN-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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Related Compounds

4-[4-(2-fluoro-4-pyrrolidin-1-ylphenyl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]-3-methylmorpholine
CID 134446512
4-[4-(6-fluoro-2-pyridinyl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]-3-methylmorpholine
CID 134446437
(3R)-3-methyl-4-[4-(4-methylthiophen-3-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine
CID 118890708
2-[[2-(3-methylmorpholin-4-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]ethanamine
CID 134446532
(3R)-3-methyl-4-[4-(4-methylthiophen-2-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine
CID 118869269
3-methyl-4-[4-(4-methylsulfinylphenyl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine
CID 134446318
3-methyl-4-[4-(4-methyl-6-methylsulfonyl-3-pyridinyl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine
CID 134446335
(3R)-3-methyl-4-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine
CID 118869658
(3R)-3-methyl-4-[4-(1-propan-2-ylpyrazol-3-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine
CID 118869597
4-[4-(2,4-difluorophenyl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine
CID 118890777
(3R)-3-methyl-4-[4-[1-(oxan-4-yl)pyrazol-3-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine
CID 118869465
2-fluoro-4-[5-methyl-2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]aniline
CID 130245718

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]aniline?
The IUPAC name of 3-fluoro-4-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]aniline (CID 155648481) is 3-fluoro-4-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]aniline.
What is the SMILES notation for 3-fluoro-4-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]aniline?
The canonical SMILES for 3-fluoro-4-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]aniline is C[C@@H]1COCCN1c1cc(-c2ccc(N)cc2F)c2ccnc(-c3ccn[nH]3)c2n1.
What is the InChIKey of 3-fluoro-4-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]aniline?
The InChIKey is CLKSCYCVDQMDKN-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H21FN6O/c1-13-12-30-9-8-29(13)20-11-17(15-3-2-14(24)10-18(15)23)16-4-6-25-22(21(16)27-20)19-5-7-26-28-19/h2-7,10-11,13H,8-9,12,24H2,1H3,(H,26,28)/t13-/m1/s1.
What are the key properties of 3-fluoro-4-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]aniline?
3-fluoro-4-[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 3-fluoro-4-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]aniline is sourced from PubChem (CID 155648481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).