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

C27H29FN6O2 — CID 118869320

IUPAC5-fluoro-2-[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]aniline
SMILESC[C@@H]1COCCN1c1cc(-c2ccc(F)cc2N)c2ccnc(-c3ccnn3C3CCCCO3)c2n1
InChIInChI=1S/C27H29FN6O2/c1-17-16-35-13-11-33(17)24-15-21(19-6-5-18(28)14-22(19)29)20-7-9-30-27(26(20)32-24)23-8-10-31-34(23)25-4-2-3-12-36-25/h5-10,14-15,17,25H,2-4,11-13,16,29H2,1H3/t17-,25?/m1/s1
InChIKeyZLIMVXUYIWYXNW-SMFUYQKNSA-N
MW488.57 g/mol
LogP4.81
Rot. Bonds4

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

5-fluoro-2-[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]aniline (PubChem CID 118869320) has the molecular formula C27H29FN6O2 and a molecular weight of 488.57 g/mol. Its IUPAC name is 5-fluoro-2-[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]aniline.

Molecular Properties

Compound Name5-fluoro-2-[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]aniline
PubChem CID118869320
Molecular FormulaC27H29FN6O2
Molecular Weight488.57 g/mol
Exact Mass488.23
IUPAC Name5-fluoro-2-[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]aniline
SMILESC[C@@H]1COCCN1c1cc(-c2ccc(F)cc2N)c2ccnc(-c3ccnn3C3CCCCO3)c2n1
InChIInChI=1S/C27H29FN6O2/c1-17-16-35-13-11-33(17)24-15-21(19-6-5-18(28)14-22(19)29)20-7-9-30-27(26(20)32-24)23-8-10-31-34(23)25-4-2-3-12-36-25/h5-10,14-15,17,25H,2-4,11-13,16,29H2,1H3/t17-,25?/m1/s1
InChIKeyZLIMVXUYIWYXNW-SMFUYQKNSA-N
XLogP4.81
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]aniline?
The IUPAC name of 5-fluoro-2-[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]aniline (CID 118869320) is 5-fluoro-2-[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]aniline.
What is the SMILES notation for 5-fluoro-2-[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]aniline?
The canonical SMILES for 5-fluoro-2-[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]aniline is C[C@@H]1COCCN1c1cc(-c2ccc(F)cc2N)c2ccnc(-c3ccnn3C3CCCCO3)c2n1.
What is the InChIKey of 5-fluoro-2-[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]aniline?
The InChIKey is ZLIMVXUYIWYXNW-SMFUYQKNSA-N. The full InChI is InChI=1S/C27H29FN6O2/c1-17-16-35-13-11-33(17)24-15-21(19-6-5-18(28)14-22(19)29)20-7-9-30-27(26(20)32-24)23-8-10-31-34(23)25-4-2-3-12-36-25/h5-10,14-15,17,25H,2-4,11-13,16,29H2,1H3/t17-,25?/m1/s1.
What are the key properties of 5-fluoro-2-[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]aniline?
5-fluoro-2-[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]aniline has a molecular weight of 488.57 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]aniline is sourced from PubChem (CID 118869320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).