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

C22H23FN6O — CID 139406113

IUPAC4-[4-(2-ethylpyrazol-3-yl)-6-(6-fluoro-1H-indol-4-yl)pyrimidin-2-yl]-3-methylmorpholine
SMILESCCn1nccc1-c1cc(-c2cc(F)cc3[nH]ccc23)nc(N2CCOCC2C)n1
InChIInChI=1S/C22H23FN6O/c1-3-29-21(5-7-25-29)20-12-19(17-10-15(23)11-18-16(17)4-6-24-18)26-22(27-20)28-8-9-30-13-14(28)2/h4-7,10-12,14,24H,3,8-9,13H2,1-2H3
InChIKeyXAEUIATWDZSUFP-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.87
Rot. Bonds4

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

4-[4-(2-ethylpyrazol-3-yl)-6-(6-fluoro-1H-indol-4-yl)pyrimidin-2-yl]-3-methylmorpholine (PubChem CID 139406113) has the molecular formula C22H23FN6O and a molecular weight of 406.47 g/mol. Its IUPAC name is 4-[4-(2-ethylpyrazol-3-yl)-6-(6-fluoro-1H-indol-4-yl)pyrimidin-2-yl]-3-methylmorpholine.

Molecular Properties

Compound Name4-[4-(2-ethylpyrazol-3-yl)-6-(6-fluoro-1H-indol-4-yl)pyrimidin-2-yl]-3-methylmorpholine
PubChem CID139406113
Molecular FormulaC22H23FN6O
Molecular Weight406.47 g/mol
Exact Mass406.19
IUPAC Name4-[4-(2-ethylpyrazol-3-yl)-6-(6-fluoro-1H-indol-4-yl)pyrimidin-2-yl]-3-methylmorpholine
SMILESCCn1nccc1-c1cc(-c2cc(F)cc3[nH]ccc23)nc(N2CCOCC2C)n1
InChIInChI=1S/C22H23FN6O/c1-3-29-21(5-7-25-29)20-12-19(17-10-15(23)11-18-16(17)4-6-24-18)26-22(27-20)28-8-9-30-13-14(28)2/h4-7,10-12,14,24H,3,8-9,13H2,1-2H3
InChIKeyXAEUIATWDZSUFP-UHFFFAOYSA-N
XLogP3.87
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-ethylpyrazol-3-yl)-6-(6-fluoro-1H-indol-4-yl)pyrimidin-2-yl]-3-methylmorpholine?
The IUPAC name of 4-[4-(2-ethylpyrazol-3-yl)-6-(6-fluoro-1H-indol-4-yl)pyrimidin-2-yl]-3-methylmorpholine (CID 139406113) is 4-[4-(2-ethylpyrazol-3-yl)-6-(6-fluoro-1H-indol-4-yl)pyrimidin-2-yl]-3-methylmorpholine.
What is the SMILES notation for 4-[4-(2-ethylpyrazol-3-yl)-6-(6-fluoro-1H-indol-4-yl)pyrimidin-2-yl]-3-methylmorpholine?
The canonical SMILES for 4-[4-(2-ethylpyrazol-3-yl)-6-(6-fluoro-1H-indol-4-yl)pyrimidin-2-yl]-3-methylmorpholine is CCn1nccc1-c1cc(-c2cc(F)cc3[nH]ccc23)nc(N2CCOCC2C)n1.
What is the InChIKey of 4-[4-(2-ethylpyrazol-3-yl)-6-(6-fluoro-1H-indol-4-yl)pyrimidin-2-yl]-3-methylmorpholine?
The InChIKey is XAEUIATWDZSUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O/c1-3-29-21(5-7-25-29)20-12-19(17-10-15(23)11-18-16(17)4-6-24-18)26-22(27-20)28-8-9-30-13-14(28)2/h4-7,10-12,14,24H,3,8-9,13H2,1-2H3.
What are the key properties of 4-[4-(2-ethylpyrazol-3-yl)-6-(6-fluoro-1H-indol-4-yl)pyrimidin-2-yl]-3-methylmorpholine?
4-[4-(2-ethylpyrazol-3-yl)-6-(6-fluoro-1H-indol-4-yl)pyrimidin-2-yl]-3-methylmorpholine has a molecular weight of 406.47 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-ethylpyrazol-3-yl)-6-(6-fluoro-1H-indol-4-yl)pyrimidin-2-yl]-3-methylmorpholine is sourced from PubChem (CID 139406113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).