4-[6-(6-fluoro-2-methyl-3-pyridinyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine

C22H21FN6O — CID 139406186

IUPAC4-[6-(6-fluoro-2-methyl-3-pyridinyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine
SMILESCc1nc(F)ccc1-c1cc(N2CCOCC2C)nc(-c2ccnc3[nH]ccc23)n1
InChIInChI=1S/C22H21FN6O/c1-13-12-30-10-9-29(13)20-11-18(15-3-4-19(23)26-14(15)2)27-22(28-20)17-6-8-25-21-16(17)5-7-24-21/h3-8,11,13H,9-10,12H2,1-2H3,(H,24,25)
InChIKeyMAPPLXSFCNPRRH-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.75
Rot. Bonds3

About 4-[6-(6-fluoro-2-methyl-3-pyridinyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine

4-[6-(6-fluoro-2-methyl-3-pyridinyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 139406186) has the molecular formula C22H21FN6O and a molecular weight of 404.45 g/mol. Its IUPAC name is 4-[6-(6-fluoro-2-methyl-3-pyridinyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name4-[6-(6-fluoro-2-methyl-3-pyridinyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine
PubChem CID139406186
Molecular FormulaC22H21FN6O
Molecular Weight404.45 g/mol
Exact Mass404.18
IUPAC Name4-[6-(6-fluoro-2-methyl-3-pyridinyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine
SMILESCc1nc(F)ccc1-c1cc(N2CCOCC2C)nc(-c2ccnc3[nH]ccc23)n1
InChIInChI=1S/C22H21FN6O/c1-13-12-30-10-9-29(13)20-11-18(15-3-4-19(23)26-14(15)2)27-22(28-20)17-6-8-25-21-16(17)5-7-24-21/h3-8,11,13H,9-10,12H2,1-2H3,(H,24,25)
InChIKeyMAPPLXSFCNPRRH-UHFFFAOYSA-N
XLogP3.75
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.75
H-Bond Donors ≤ 51
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 4-[6-(6-fluoro-2-methyl-3-pyridinyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of 4-[6-(6-fluoro-2-methyl-3-pyridinyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine (CID 139406186) is 4-[6-(6-fluoro-2-methyl-3-pyridinyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for 4-[6-(6-fluoro-2-methyl-3-pyridinyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for 4-[6-(6-fluoro-2-methyl-3-pyridinyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine is Cc1nc(F)ccc1-c1cc(N2CCOCC2C)nc(-c2ccnc3[nH]ccc23)n1.
What is the InChIKey of 4-[6-(6-fluoro-2-methyl-3-pyridinyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is MAPPLXSFCNPRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O/c1-13-12-30-10-9-29(13)20-11-18(15-3-4-19(23)26-14(15)2)27-22(28-20)17-6-8-25-21-16(17)5-7-24-21/h3-8,11,13H,9-10,12H2,1-2H3,(H,24,25).
What are the key properties of 4-[6-(6-fluoro-2-methyl-3-pyridinyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine?
4-[6-(6-fluoro-2-methyl-3-pyridinyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 404.45 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(6-fluoro-2-methyl-3-pyridinyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 139406186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).