4-[2-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]-3-methylmorpholine

C21H21FN6O — CID 139406145

IUPAC4-[2-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]-3-methylmorpholine
SMILESCC1COCCN1c1cc(-c2ccnn2C)nc(-c2cc(F)cc3[nH]ccc23)n1
InChIInChI=1S/C21H21FN6O/c1-13-12-29-8-7-28(13)20-11-18(19-4-6-24-27(19)2)25-21(26-20)16-9-14(22)10-17-15(16)3-5-23-17/h3-6,9-11,13,23H,7-8,12H2,1-2H3
InChIKeyJUXLLMIOAGYKQZ-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.39
Rot. Bonds3

About 4-[2-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]-3-methylmorpholine

4-[2-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 139406145) has the molecular formula C21H21FN6O and a molecular weight of 392.44 g/mol. Its IUPAC name is 4-[2-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name4-[2-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]-3-methylmorpholine
PubChem CID139406145
Molecular FormulaC21H21FN6O
Molecular Weight392.44 g/mol
Exact Mass392.18
IUPAC Name4-[2-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]-3-methylmorpholine
SMILESCC1COCCN1c1cc(-c2ccnn2C)nc(-c2cc(F)cc3[nH]ccc23)n1
InChIInChI=1S/C21H21FN6O/c1-13-12-29-8-7-28(13)20-11-18(19-4-6-24-27(19)2)25-21(26-20)16-9-14(22)10-17-15(16)3-5-23-17/h3-6,9-11,13,23H,7-8,12H2,1-2H3
InChIKeyJUXLLMIOAGYKQZ-UHFFFAOYSA-N
XLogP3.39
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of 4-[2-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]-3-methylmorpholine (CID 139406145) is 4-[2-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for 4-[2-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for 4-[2-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]-3-methylmorpholine is CC1COCCN1c1cc(-c2ccnn2C)nc(-c2cc(F)cc3[nH]ccc23)n1.
What is the InChIKey of 4-[2-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is JUXLLMIOAGYKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O/c1-13-12-29-8-7-28(13)20-11-18(19-4-6-24-27(19)2)25-21(26-20)16-9-14(22)10-17-15(16)3-5-23-17/h3-6,9-11,13,23H,7-8,12H2,1-2H3.
What are the key properties of 4-[2-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]-3-methylmorpholine?
4-[2-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 392.44 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 139406145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).