3-(2-fluoro-4-pyridinyl)-5-[3-[(6S)-6-methylmorpholin-3-yl]-4-(oxan-4-yl)phenyl]pyridin-2-amine

C26H29FN4O2 — CID 155425820

IUPAC3-(2-fluoro-4-pyridinyl)-5-[3-[(6S)-6-methylmorpholin-3-yl]-4-(oxan-4-yl)phenyl]pyridin-2-amine
SMILESC[C@H]1CNC(c2cc(-c3cnc(N)c(-c4ccnc(F)c4)c3)ccc2C2CCOCC2)CO1
InChIInChI=1S/C26H29FN4O2/c1-16-13-30-24(15-33-16)23-10-18(2-3-21(23)17-5-8-32-9-6-17)20-11-22(26(28)31-14-20)19-4-7-29-25(27)12-19/h2-4,7,10-12,14,16-17,24,30H,5-6,8-9,13,15H2,1H3,(H2,28,31)/t16-,24?/m0/s1
InChIKeyAQTHMYJHHIELTJ-FXIRQEPWSA-N
MW448.54 g/mol
LogP4.48
Rot. Bonds4

About 3-(2-fluoro-4-pyridinyl)-5-[3-[(6S)-6-methylmorpholin-3-yl]-4-(oxan-4-yl)phenyl]pyridin-2-amine

3-(2-fluoro-4-pyridinyl)-5-[3-[(6S)-6-methylmorpholin-3-yl]-4-(oxan-4-yl)phenyl]pyridin-2-amine (PubChem CID 155425820) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is 3-(2-fluoro-4-pyridinyl)-5-[3-[(6S)-6-methylmorpholin-3-yl]-4-(oxan-4-yl)phenyl]pyridin-2-amine.

Molecular Properties

Compound Name3-(2-fluoro-4-pyridinyl)-5-[3-[(6S)-6-methylmorpholin-3-yl]-4-(oxan-4-yl)phenyl]pyridin-2-amine
PubChem CID155425820
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC Name3-(2-fluoro-4-pyridinyl)-5-[3-[(6S)-6-methylmorpholin-3-yl]-4-(oxan-4-yl)phenyl]pyridin-2-amine
SMILESC[C@H]1CNC(c2cc(-c3cnc(N)c(-c4ccnc(F)c4)c3)ccc2C2CCOCC2)CO1
InChIInChI=1S/C26H29FN4O2/c1-16-13-30-24(15-33-16)23-10-18(2-3-21(23)17-5-8-32-9-6-17)20-11-22(26(28)31-14-20)19-4-7-29-25(27)12-19/h2-4,7,10-12,14,16-17,24,30H,5-6,8-9,13,15H2,1H3,(H2,28,31)/t16-,24?/m0/s1
InChIKeyAQTHMYJHHIELTJ-FXIRQEPWSA-N
XLogP4.48
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-pyridinyl)-5-[3-[(6S)-6-methylmorpholin-3-yl]-4-(oxan-4-yl)phenyl]pyridin-2-amine?
The IUPAC name of 3-(2-fluoro-4-pyridinyl)-5-[3-[(6S)-6-methylmorpholin-3-yl]-4-(oxan-4-yl)phenyl]pyridin-2-amine (CID 155425820) is 3-(2-fluoro-4-pyridinyl)-5-[3-[(6S)-6-methylmorpholin-3-yl]-4-(oxan-4-yl)phenyl]pyridin-2-amine.
What is the SMILES notation for 3-(2-fluoro-4-pyridinyl)-5-[3-[(6S)-6-methylmorpholin-3-yl]-4-(oxan-4-yl)phenyl]pyridin-2-amine?
The canonical SMILES for 3-(2-fluoro-4-pyridinyl)-5-[3-[(6S)-6-methylmorpholin-3-yl]-4-(oxan-4-yl)phenyl]pyridin-2-amine is C[C@H]1CNC(c2cc(-c3cnc(N)c(-c4ccnc(F)c4)c3)ccc2C2CCOCC2)CO1.
What is the InChIKey of 3-(2-fluoro-4-pyridinyl)-5-[3-[(6S)-6-methylmorpholin-3-yl]-4-(oxan-4-yl)phenyl]pyridin-2-amine?
The InChIKey is AQTHMYJHHIELTJ-FXIRQEPWSA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-16-13-30-24(15-33-16)23-10-18(2-3-21(23)17-5-8-32-9-6-17)20-11-22(26(28)31-14-20)19-4-7-29-25(27)12-19/h2-4,7,10-12,14,16-17,24,30H,5-6,8-9,13,15H2,1H3,(H2,28,31)/t16-,24?/m0/s1.
What are the key properties of 3-(2-fluoro-4-pyridinyl)-5-[3-[(6S)-6-methylmorpholin-3-yl]-4-(oxan-4-yl)phenyl]pyridin-2-amine?
3-(2-fluoro-4-pyridinyl)-5-[3-[(6S)-6-methylmorpholin-3-yl]-4-(oxan-4-yl)phenyl]pyridin-2-amine has a molecular weight of 448.54 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-pyridinyl)-5-[3-[(6S)-6-methylmorpholin-3-yl]-4-(oxan-4-yl)phenyl]pyridin-2-amine is sourced from PubChem (CID 155425820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).