3-[4-[5-(2-fluoro-4-pyridinyl)-2-methoxypyrimidin-4-yl]oxyphenyl]-5-methylpyridin-2-amine

C22H18FN5O2 — CID 67425699

IUPAC3-[4-[5-(2-fluoro-4-pyridinyl)-2-methoxypyrimidin-4-yl]oxyphenyl]-5-methylpyridin-2-amine
SMILESCOc1ncc(-c2ccnc(F)c2)c(Oc2ccc(-c3cc(C)cnc3N)cc2)n1
InChIInChI=1S/C22H18FN5O2/c1-13-9-17(20(24)26-11-13)14-3-5-16(6-4-14)30-21-18(12-27-22(28-21)29-2)15-7-8-25-19(23)10-15/h3-12H,1-2H3,(H2,24,26)
InChIKeyYSDXKPUBRXDQNJ-UHFFFAOYSA-N
MW403.42 g/mol
LogP4.43
Rot. Bonds5

About 3-[4-[5-(2-fluoro-4-pyridinyl)-2-methoxypyrimidin-4-yl]oxyphenyl]-5-methylpyridin-2-amine

3-[4-[5-(2-fluoro-4-pyridinyl)-2-methoxypyrimidin-4-yl]oxyphenyl]-5-methylpyridin-2-amine (PubChem CID 67425699) has the molecular formula C22H18FN5O2 and a molecular weight of 403.42 g/mol. Its IUPAC name is 3-[4-[5-(2-fluoro-4-pyridinyl)-2-methoxypyrimidin-4-yl]oxyphenyl]-5-methylpyridin-2-amine.

Molecular Properties

Compound Name3-[4-[5-(2-fluoro-4-pyridinyl)-2-methoxypyrimidin-4-yl]oxyphenyl]-5-methylpyridin-2-amine
PubChem CID67425699
Molecular FormulaC22H18FN5O2
Molecular Weight403.42 g/mol
Exact Mass403.14
IUPAC Name3-[4-[5-(2-fluoro-4-pyridinyl)-2-methoxypyrimidin-4-yl]oxyphenyl]-5-methylpyridin-2-amine
SMILESCOc1ncc(-c2ccnc(F)c2)c(Oc2ccc(-c3cc(C)cnc3N)cc2)n1
InChIInChI=1S/C22H18FN5O2/c1-13-9-17(20(24)26-11-13)14-3-5-16(6-4-14)30-21-18(12-27-22(28-21)29-2)15-7-8-25-19(23)10-15/h3-12H,1-2H3,(H2,24,26)
InChIKeyYSDXKPUBRXDQNJ-UHFFFAOYSA-N
XLogP4.43
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-[5-(2-fluoro-4-pyridinyl)-2-methoxypyrimidin-4-yl]oxyphenyl]-5-methylpyridin-2-amine?
The IUPAC name of 3-[4-[5-(2-fluoro-4-pyridinyl)-2-methoxypyrimidin-4-yl]oxyphenyl]-5-methylpyridin-2-amine (CID 67425699) is 3-[4-[5-(2-fluoro-4-pyridinyl)-2-methoxypyrimidin-4-yl]oxyphenyl]-5-methylpyridin-2-amine.
What is the SMILES notation for 3-[4-[5-(2-fluoro-4-pyridinyl)-2-methoxypyrimidin-4-yl]oxyphenyl]-5-methylpyridin-2-amine?
The canonical SMILES for 3-[4-[5-(2-fluoro-4-pyridinyl)-2-methoxypyrimidin-4-yl]oxyphenyl]-5-methylpyridin-2-amine is COc1ncc(-c2ccnc(F)c2)c(Oc2ccc(-c3cc(C)cnc3N)cc2)n1.
What is the InChIKey of 3-[4-[5-(2-fluoro-4-pyridinyl)-2-methoxypyrimidin-4-yl]oxyphenyl]-5-methylpyridin-2-amine?
The InChIKey is YSDXKPUBRXDQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O2/c1-13-9-17(20(24)26-11-13)14-3-5-16(6-4-14)30-21-18(12-27-22(28-21)29-2)15-7-8-25-19(23)10-15/h3-12H,1-2H3,(H2,24,26).
What are the key properties of 3-[4-[5-(2-fluoro-4-pyridinyl)-2-methoxypyrimidin-4-yl]oxyphenyl]-5-methylpyridin-2-amine?
3-[4-[5-(2-fluoro-4-pyridinyl)-2-methoxypyrimidin-4-yl]oxyphenyl]-5-methylpyridin-2-amine has a molecular weight of 403.42 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(2-fluoro-4-pyridinyl)-2-methoxypyrimidin-4-yl]oxyphenyl]-5-methylpyridin-2-amine is sourced from PubChem (CID 67425699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).