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

C27H29FN6O2 — CID 118869189

IUPAC2-fluoro-6-[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]aniline
SMILESC[C@@H]1COCCN1c1cc(-c2cccc(F)c2N)c2ccnc(-c3ccnn3C3CCCCO3)c2n1
InChIInChI=1S/C27H29FN6O2/c1-17-16-35-14-12-33(17)23-15-20(18-5-4-6-21(28)25(18)29)19-8-10-30-27(26(19)32-23)22-9-11-31-34(22)24-7-2-3-13-36-24/h4-6,8-11,15,17,24H,2-3,7,12-14,16,29H2,1H3/t17-,24?/m1/s1
InChIKeyVXCUQUNOSARXOK-BPNWFJGMSA-N
MW488.57 g/mol
LogP4.81
Rot. Bonds4

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

2-fluoro-6-[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]aniline (PubChem CID 118869189) has the molecular formula C27H29FN6O2 and a molecular weight of 488.57 g/mol. Its IUPAC name is 2-fluoro-6-[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]aniline.

Molecular Properties

Compound Name2-fluoro-6-[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]aniline
PubChem CID118869189
Molecular FormulaC27H29FN6O2
Molecular Weight488.57 g/mol
Exact Mass488.23
IUPAC Name2-fluoro-6-[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]aniline
SMILESC[C@@H]1COCCN1c1cc(-c2cccc(F)c2N)c2ccnc(-c3ccnn3C3CCCCO3)c2n1
InChIInChI=1S/C27H29FN6O2/c1-17-16-35-14-12-33(17)23-15-20(18-5-4-6-21(28)25(18)29)19-8-10-30-27(26(19)32-23)22-9-11-31-34(22)24-7-2-3-13-36-24/h4-6,8-11,15,17,24H,2-3,7,12-14,16,29H2,1H3/t17-,24?/m1/s1
InChIKeyVXCUQUNOSARXOK-BPNWFJGMSA-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 2-fluoro-6-[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]aniline?
The IUPAC name of 2-fluoro-6-[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]aniline (CID 118869189) is 2-fluoro-6-[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 2-fluoro-6-[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]aniline?
The canonical SMILES for 2-fluoro-6-[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(-c2cccc(F)c2N)c2ccnc(-c3ccnn3C3CCCCO3)c2n1.
What is the InChIKey of 2-fluoro-6-[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]aniline?
The InChIKey is VXCUQUNOSARXOK-BPNWFJGMSA-N. The full InChI is InChI=1S/C27H29FN6O2/c1-17-16-35-14-12-33(17)23-15-20(18-5-4-6-21(28)25(18)29)19-8-10-30-27(26(19)32-23)22-9-11-31-34(22)24-7-2-3-13-36-24/h4-6,8-11,15,17,24H,2-3,7,12-14,16,29H2,1H3/t17-,24?/m1/s1.
What are the key properties of 2-fluoro-6-[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]aniline?
2-fluoro-6-[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 2-fluoro-6-[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 118869189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).