2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[5-(2-fluoro-4-methoxyphenyl)pyridazin-3-yl]pyrimidin-4-amine

C21H23FN6O2 — CID 169200487

IUPAC2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[5-(2-fluoro-4-methoxyphenyl)pyridazin-3-yl]pyrimidin-4-amine
SMILESCOc1ccc(-c2cnnc(Nc3ccnc(N4C[C@@H](C)O[C@@H](C)C4)n3)c2)c(F)c1
InChIInChI=1S/C21H23FN6O2/c1-13-11-28(12-14(2)30-13)21-23-7-6-19(26-21)25-20-8-15(10-24-27-20)17-5-4-16(29-3)9-18(17)22/h4-10,13-14H,11-12H2,1-3H3,(H,23,25,26,27)/t13-,14+
InChIKeyBQRIKTKJZASWPK-OKILXGFUSA-N
MW410.45 g/mol
LogP3.44
Rot. Bonds5

About 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[5-(2-fluoro-4-methoxyphenyl)pyridazin-3-yl]pyrimidin-4-amine

2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[5-(2-fluoro-4-methoxyphenyl)pyridazin-3-yl]pyrimidin-4-amine (PubChem CID 169200487) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[5-(2-fluoro-4-methoxyphenyl)pyridazin-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[5-(2-fluoro-4-methoxyphenyl)pyridazin-3-yl]pyrimidin-4-amine
PubChem CID169200487
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Name2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[5-(2-fluoro-4-methoxyphenyl)pyridazin-3-yl]pyrimidin-4-amine
SMILESCOc1ccc(-c2cnnc(Nc3ccnc(N4C[C@@H](C)O[C@@H](C)C4)n3)c2)c(F)c1
InChIInChI=1S/C21H23FN6O2/c1-13-11-28(12-14(2)30-13)21-23-7-6-19(26-21)25-20-8-15(10-24-27-20)17-5-4-16(29-3)9-18(17)22/h4-10,13-14H,11-12H2,1-3H3,(H,23,25,26,27)/t13-,14+
InChIKeyBQRIKTKJZASWPK-OKILXGFUSA-N
XLogP3.44
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Dorsomorphin
CID 11524144
4-[2-[4-(3-Phenylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]ethyl]morpholine
CID 5329447
4-[2-[4-(3-Pyridin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]ethyl]morpholine
CID 5329453
3-(6-{4-[2-(Piperidin-1-yl)ethoxy]phenyl}pyrazolo[1,5-a]pyrimidin-3-yl)pyridine
CID 5329452
6-(4-Methoxyphenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 5329457
6-(4-Methoxyphenyl)-3-(pyridin-3-yl)pyrazolo[1,5-a]pyrimidine
CID 5329458
example 13 [WO2009109743]
CID 44199427
4-[3-(4-Methoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pyridine
CID 5329466
dorsomorphin (91E)
CID 50997746
5-(6-(4-(2-morpholinoethoxy)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)pyridin-2(1H)-one
CID 50899556
4-(6-(4-(2-Morpholinoethoxy)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)pyridin-2-amine
CID 52945753
7-(4-Methoxyphenyl)-2-(4-morpholinyl)[1,2,4]triazolo[1,5-a]pyrimidine
CID 1476924

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[5-(2-fluoro-4-methoxyphenyl)pyridazin-3-yl]pyrimidin-4-amine?
The IUPAC name of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[5-(2-fluoro-4-methoxyphenyl)pyridazin-3-yl]pyrimidin-4-amine (CID 169200487) is 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[5-(2-fluoro-4-methoxyphenyl)pyridazin-3-yl]pyrimidin-4-amine.
What is the SMILES notation for 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[5-(2-fluoro-4-methoxyphenyl)pyridazin-3-yl]pyrimidin-4-amine?
The canonical SMILES for 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[5-(2-fluoro-4-methoxyphenyl)pyridazin-3-yl]pyrimidin-4-amine is COc1ccc(-c2cnnc(Nc3ccnc(N4C[C@@H](C)O[C@@H](C)C4)n3)c2)c(F)c1.
What is the InChIKey of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[5-(2-fluoro-4-methoxyphenyl)pyridazin-3-yl]pyrimidin-4-amine?
The InChIKey is BQRIKTKJZASWPK-OKILXGFUSA-N. The full InChI is InChI=1S/C21H23FN6O2/c1-13-11-28(12-14(2)30-13)21-23-7-6-19(26-21)25-20-8-15(10-24-27-20)17-5-4-16(29-3)9-18(17)22/h4-10,13-14H,11-12H2,1-3H3,(H,23,25,26,27)/t13-,14+.
What are the key properties of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[5-(2-fluoro-4-methoxyphenyl)pyridazin-3-yl]pyrimidin-4-amine?
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[5-(2-fluoro-4-methoxyphenyl)pyridazin-3-yl]pyrimidin-4-amine has a molecular weight of 410.45 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[5-(2-fluoro-4-methoxyphenyl)pyridazin-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 169200487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).