(2S,6R)-4-[6-[5-(6-methoxypyrazin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine

C22H31N7O2 — CID 134823007

IUPAC(2S,6R)-4-[6-[5-(6-methoxypyrazin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine
SMILESCOc1cncc(C2CCC3NNC(c4cc(N5C[C@@H](C)O[C@@H](C)C5)ncn4)C3C2)n1
InChIInChI=1S/C22H31N7O2/c1-13-10-29(11-14(2)31-13)20-7-18(24-12-25-20)22-16-6-15(4-5-17(16)27-28-22)19-8-23-9-21(26-19)30-3/h7-9,12-17,22,27-28H,4-6,10-11H2,1-3H3/t13-,14+,15?,16?,17?,22?
InChIKeyLZYGELHEVZIRQY-HWTMRPIDSA-N
MW425.54 g/mol
LogP1.99
Rot. Bonds4

About (2S,6R)-4-[6-[5-(6-methoxypyrazin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine

(2S,6R)-4-[6-[5-(6-methoxypyrazin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine (PubChem CID 134823007) has the molecular formula C22H31N7O2 and a molecular weight of 425.54 g/mol. Its IUPAC name is (2S,6R)-4-[6-[5-(6-methoxypyrazin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name(2S,6R)-4-[6-[5-(6-methoxypyrazin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine
PubChem CID134823007
Molecular FormulaC22H31N7O2
Molecular Weight425.54 g/mol
Exact Mass425.25
IUPAC Name(2S,6R)-4-[6-[5-(6-methoxypyrazin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine
SMILESCOc1cncc(C2CCC3NNC(c4cc(N5C[C@@H](C)O[C@@H](C)C5)ncn4)C3C2)n1
InChIInChI=1S/C22H31N7O2/c1-13-10-29(11-14(2)31-13)20-7-18(24-12-25-20)22-16-6-15(4-5-17(16)27-28-22)19-8-23-9-21(26-19)30-3/h7-9,12-17,22,27-28H,4-6,10-11H2,1-3H3/t13-,14+,15?,16?,17?,22?
InChIKeyLZYGELHEVZIRQY-HWTMRPIDSA-N
XLogP1.99
TPSA97.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S,6R)-4-[6-[5-(6-methoxypyrazin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine with MolForge

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Related Compounds

(2R)-4-[6-(5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]-2-methylmorpholine
CID 134822793
3-[6-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 134822714
1-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]piperidine-4-carbonitrile
CID 134822868
3-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]cyclobutan-1-ol
CID 91770488
3-[3-(6-morpholin-4-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]cyclohex-2-en-1-one
CID 134823038
3-(6-piperazin-1-ylpyrimidin-4-yl)-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 134822731
(3R)-1-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]pyrrolidin-3-amine
CID 134822753
(2R)-4-[6-[5-(3-ethyloxetan-3-yl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2-methylmorpholine
CID 131709814
(2S,3S,4S)-2-methyl-1-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]pyrrolidine-3,4-diol
CID 134822752
5-(1-methylcyclopropyl)oxy-3-[6-(3-methylsulfonylazetidin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 131709633
(2R,6R)-2,6-dimethyl-4-(6-methylpyrimidin-4-yl)morpholine
CID 42270575
(2S)-4-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2-methylmorpholine
CID 134822891

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-[6-[5-(6-methoxypyrazin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine?
The IUPAC name of (2S,6R)-4-[6-[5-(6-methoxypyrazin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine (CID 134823007) is (2S,6R)-4-[6-[5-(6-methoxypyrazin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine.
What is the SMILES notation for (2S,6R)-4-[6-[5-(6-methoxypyrazin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine?
The canonical SMILES for (2S,6R)-4-[6-[5-(6-methoxypyrazin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine is COc1cncc(C2CCC3NNC(c4cc(N5C[C@@H](C)O[C@@H](C)C5)ncn4)C3C2)n1.
What is the InChIKey of (2S,6R)-4-[6-[5-(6-methoxypyrazin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine?
The InChIKey is LZYGELHEVZIRQY-HWTMRPIDSA-N. The full InChI is InChI=1S/C22H31N7O2/c1-13-10-29(11-14(2)31-13)20-7-18(24-12-25-20)22-16-6-15(4-5-17(16)27-28-22)19-8-23-9-21(26-19)30-3/h7-9,12-17,22,27-28H,4-6,10-11H2,1-3H3/t13-,14+,15?,16?,17?,22?.
What are the key properties of (2S,6R)-4-[6-[5-(6-methoxypyrazin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine?
(2S,6R)-4-[6-[5-(6-methoxypyrazin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine has a molecular weight of 425.54 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-[6-[5-(6-methoxypyrazin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine is sourced from PubChem (CID 134823007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).