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

C21H21FN6O — CID 155417849

IUPAC4-[4-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)pyrimidin-2-yl]-3-methylmorpholine
SMILESCC1COCCN1c1nc(-c2cc(F)cc3[nH]ccc23)cc(-c2ccnn2C)n1
InChIInChI=1S/C21H21FN6O/c1-13-12-29-8-7-28(13)21-25-18(11-19(26-21)20-4-6-24-27(20)2)16-9-14(22)10-17-15(16)3-5-23-17/h3-6,9-11,13,23H,7-8,12H2,1-2H3
InChIKeyRWIKYERIDXOKOS-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.39
Rot. Bonds3

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

4-[4-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)pyrimidin-2-yl]-3-methylmorpholine (PubChem CID 155417849) has the molecular formula C21H21FN6O and a molecular weight of 392.44 g/mol. Its IUPAC name is 4-[4-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)pyrimidin-2-yl]-3-methylmorpholine.

Molecular Properties

Compound Name4-[4-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)pyrimidin-2-yl]-3-methylmorpholine
PubChem CID155417849
Molecular FormulaC21H21FN6O
Molecular Weight392.44 g/mol
Exact Mass392.18
IUPAC Name4-[4-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)pyrimidin-2-yl]-3-methylmorpholine
SMILESCC1COCCN1c1nc(-c2cc(F)cc3[nH]ccc23)cc(-c2ccnn2C)n1
InChIInChI=1S/C21H21FN6O/c1-13-12-29-8-7-28(13)21-25-18(11-19(26-21)20-4-6-24-27(20)2)16-9-14(22)10-17-15(16)3-5-23-17/h3-6,9-11,13,23H,7-8,12H2,1-2H3
InChIKeyRWIKYERIDXOKOS-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-[4-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)pyrimidin-2-yl]-3-methylmorpholine?
The IUPAC name of 4-[4-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)pyrimidin-2-yl]-3-methylmorpholine (CID 155417849) is 4-[4-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)pyrimidin-2-yl]-3-methylmorpholine.
What is the SMILES notation for 4-[4-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)pyrimidin-2-yl]-3-methylmorpholine?
The canonical SMILES for 4-[4-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)pyrimidin-2-yl]-3-methylmorpholine is CC1COCCN1c1nc(-c2cc(F)cc3[nH]ccc23)cc(-c2ccnn2C)n1.
What is the InChIKey of 4-[4-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)pyrimidin-2-yl]-3-methylmorpholine?
The InChIKey is RWIKYERIDXOKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O/c1-13-12-29-8-7-28(13)21-25-18(11-19(26-21)20-4-6-24-27(20)2)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-[4-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)pyrimidin-2-yl]-3-methylmorpholine?
4-[4-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)pyrimidin-2-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-[4-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)pyrimidin-2-yl]-3-methylmorpholine is sourced from PubChem (CID 155417849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).