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

C21H32FN5O2 — CID 131709769

IUPAC(2S,6R)-4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine
SMILESC[C@@H]1CN(c2cc(C3NNC4CC(F)C(OC5(C)CC5)CC43)ncn2)C[C@H](C)O1
InChIInChI=1S/C21H32FN5O2/c1-12-9-27(10-13(2)28-12)19-8-17(23-11-24-19)20-14-6-18(29-21(3)4-5-21)15(22)7-16(14)25-26-20/h8,11-16,18,20,25-26H,4-7,9-10H2,1-3H3/t12-,13+,14?,15?,16?,18?,20?
InChIKeyXKJQJTMOWBNPOC-GGPRFIPWSA-N
MW405.52 g/mol
LogP2.29
Rot. Bonds4

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

(2S,6R)-4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine (PubChem CID 131709769) has the molecular formula C21H32FN5O2 and a molecular weight of 405.52 g/mol. Its IUPAC name is (2S,6R)-4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-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-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine
PubChem CID131709769
Molecular FormulaC21H32FN5O2
Molecular Weight405.52 g/mol
Exact Mass405.25
IUPAC Name(2S,6R)-4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine
SMILESC[C@@H]1CN(c2cc(C3NNC4CC(F)C(OC5(C)CC5)CC43)ncn2)C[C@H](C)O1
InChIInChI=1S/C21H32FN5O2/c1-12-9-27(10-13(2)28-12)19-8-17(23-11-24-19)20-14-6-18(29-21(3)4-5-21)15(22)7-16(14)25-26-20/h8,11-16,18,20,25-26H,4-7,9-10H2,1-3H3/t12-,13+,14?,15?,16?,18?,20?
InChIKeyXKJQJTMOWBNPOC-GGPRFIPWSA-N
XLogP2.29
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,6R)-4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-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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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-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-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine (CID 131709769) is (2S,6R)-4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-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-[6-fluoro-5-(1-methylcyclopropyl)oxy-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-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine is C[C@@H]1CN(c2cc(C3NNC4CC(F)C(OC5(C)CC5)CC43)ncn2)C[C@H](C)O1.
What is the InChIKey of (2S,6R)-4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine?
The InChIKey is XKJQJTMOWBNPOC-GGPRFIPWSA-N. The full InChI is InChI=1S/C21H32FN5O2/c1-12-9-27(10-13(2)28-12)19-8-17(23-11-24-19)20-14-6-18(29-21(3)4-5-21)15(22)7-16(14)25-26-20/h8,11-16,18,20,25-26H,4-7,9-10H2,1-3H3/t12-,13+,14?,15?,16?,18?,20?.
What are the key properties of (2S,6R)-4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine?
(2S,6R)-4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine has a molecular weight of 405.52 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine is sourced from PubChem (CID 131709769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).