3-(2-fluoro-4-pyridinyl)-5-[4-(oxan-4-yl)-3-[(oxetan-3-ylamino)methyl]phenyl]pyridin-2-amine

C25H27FN4O2 — CID 155425758

IUPAC3-(2-fluoro-4-pyridinyl)-5-[4-(oxan-4-yl)-3-[(oxetan-3-ylamino)methyl]phenyl]pyridin-2-amine
SMILESNc1ncc(-c2ccc(C3CCOCC3)c(CNC3COC3)c2)cc1-c1ccnc(F)c1
InChIInChI=1S/C25H27FN4O2/c26-24-11-18(3-6-28-24)23-10-19(12-30-25(23)27)17-1-2-22(16-4-7-31-8-5-16)20(9-17)13-29-21-14-32-15-21/h1-3,6,9-12,16,21,29H,4-5,7-8,13-15H2,(H2,27,30)
InChIKeyLJWVJVYXJBOCHY-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.91
Rot. Bonds6

About 3-(2-fluoro-4-pyridinyl)-5-[4-(oxan-4-yl)-3-[(oxetan-3-ylamino)methyl]phenyl]pyridin-2-amine

3-(2-fluoro-4-pyridinyl)-5-[4-(oxan-4-yl)-3-[(oxetan-3-ylamino)methyl]phenyl]pyridin-2-amine (PubChem CID 155425758) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is 3-(2-fluoro-4-pyridinyl)-5-[4-(oxan-4-yl)-3-[(oxetan-3-ylamino)methyl]phenyl]pyridin-2-amine.

Molecular Properties

Compound Name3-(2-fluoro-4-pyridinyl)-5-[4-(oxan-4-yl)-3-[(oxetan-3-ylamino)methyl]phenyl]pyridin-2-amine
PubChem CID155425758
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC Name3-(2-fluoro-4-pyridinyl)-5-[4-(oxan-4-yl)-3-[(oxetan-3-ylamino)methyl]phenyl]pyridin-2-amine
SMILESNc1ncc(-c2ccc(C3CCOCC3)c(CNC3COC3)c2)cc1-c1ccnc(F)c1
InChIInChI=1S/C25H27FN4O2/c26-24-11-18(3-6-28-24)23-10-19(12-30-25(23)27)17-1-2-22(16-4-7-31-8-5-16)20(9-17)13-29-21-14-32-15-21/h1-3,6,9-12,16,21,29H,4-5,7-8,13-15H2,(H2,27,30)
InChIKeyLJWVJVYXJBOCHY-UHFFFAOYSA-N
XLogP3.91
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.91
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-[4-(oxan-4-yl)-3-[(oxetan-3-ylamino)methyl]phenyl]pyridin-2-amine?
The IUPAC name of 3-(2-fluoro-4-pyridinyl)-5-[4-(oxan-4-yl)-3-[(oxetan-3-ylamino)methyl]phenyl]pyridin-2-amine (CID 155425758) is 3-(2-fluoro-4-pyridinyl)-5-[4-(oxan-4-yl)-3-[(oxetan-3-ylamino)methyl]phenyl]pyridin-2-amine.
What is the SMILES notation for 3-(2-fluoro-4-pyridinyl)-5-[4-(oxan-4-yl)-3-[(oxetan-3-ylamino)methyl]phenyl]pyridin-2-amine?
The canonical SMILES for 3-(2-fluoro-4-pyridinyl)-5-[4-(oxan-4-yl)-3-[(oxetan-3-ylamino)methyl]phenyl]pyridin-2-amine is Nc1ncc(-c2ccc(C3CCOCC3)c(CNC3COC3)c2)cc1-c1ccnc(F)c1.
What is the InChIKey of 3-(2-fluoro-4-pyridinyl)-5-[4-(oxan-4-yl)-3-[(oxetan-3-ylamino)methyl]phenyl]pyridin-2-amine?
The InChIKey is LJWVJVYXJBOCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2/c26-24-11-18(3-6-28-24)23-10-19(12-30-25(23)27)17-1-2-22(16-4-7-31-8-5-16)20(9-17)13-29-21-14-32-15-21/h1-3,6,9-12,16,21,29H,4-5,7-8,13-15H2,(H2,27,30).
What are the key properties of 3-(2-fluoro-4-pyridinyl)-5-[4-(oxan-4-yl)-3-[(oxetan-3-ylamino)methyl]phenyl]pyridin-2-amine?
3-(2-fluoro-4-pyridinyl)-5-[4-(oxan-4-yl)-3-[(oxetan-3-ylamino)methyl]phenyl]pyridin-2-amine has a molecular weight of 434.52 g/mol, XLogP of 3.91, 6 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-[4-(oxan-4-yl)-3-[(oxetan-3-ylamino)methyl]phenyl]pyridin-2-amine is sourced from PubChem (CID 155425758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).