(2R)-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-methylmorpholine

C20H30FN5O2 — CID 131709770

IUPAC(2R)-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-methylmorpholine
SMILESC[C@@H]1CN(c2cc(C3NNC4CC(F)C(OC5(C)CC5)CC43)ncn2)CCO1
InChIInChI=1S/C20H30FN5O2/c1-12-10-26(5-6-27-12)18-9-16(22-11-23-18)19-13-7-17(28-20(2)3-4-20)14(21)8-15(13)24-25-19/h9,11-15,17,19,24-25H,3-8,10H2,1-2H3/t12-,13?,14?,15?,17?,19?/m1/s1
InChIKeyIXXGOTWGXQBOMB-BHMSSIIASA-N
MW391.49 g/mol
LogP1.90
Rot. Bonds4

About (2R)-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-methylmorpholine

(2R)-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-methylmorpholine (PubChem CID 131709770) has the molecular formula C20H30FN5O2 and a molecular weight of 391.49 g/mol. Its IUPAC name is (2R)-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-methylmorpholine.

Molecular Properties

Compound Name(2R)-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-methylmorpholine
PubChem CID131709770
Molecular FormulaC20H30FN5O2
Molecular Weight391.49 g/mol
Exact Mass391.24
IUPAC Name(2R)-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-methylmorpholine
SMILESC[C@@H]1CN(c2cc(C3NNC4CC(F)C(OC5(C)CC5)CC43)ncn2)CCO1
InChIInChI=1S/C20H30FN5O2/c1-12-10-26(5-6-27-12)18-9-16(22-11-23-18)19-13-7-17(28-20(2)3-4-20)14(21)8-15(13)24-25-19/h9,11-15,17,19,24-25H,3-8,10H2,1-2H3/t12-,13?,14?,15?,17?,19?/m1/s1
InChIKeyIXXGOTWGXQBOMB-BHMSSIIASA-N
XLogP1.90
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-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-methylmorpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-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-methylmorpholine?
The IUPAC name of (2R)-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-methylmorpholine (CID 131709770) is (2R)-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-methylmorpholine.
What is the SMILES notation for (2R)-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-methylmorpholine?
The canonical SMILES for (2R)-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-methylmorpholine is C[C@@H]1CN(c2cc(C3NNC4CC(F)C(OC5(C)CC5)CC43)ncn2)CCO1.
What is the InChIKey of (2R)-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-methylmorpholine?
The InChIKey is IXXGOTWGXQBOMB-BHMSSIIASA-N. The full InChI is InChI=1S/C20H30FN5O2/c1-12-10-26(5-6-27-12)18-9-16(22-11-23-18)19-13-7-17(28-20(2)3-4-20)14(21)8-15(13)24-25-19/h9,11-15,17,19,24-25H,3-8,10H2,1-2H3/t12-,13?,14?,15?,17?,19?/m1/s1.
What are the key properties of (2R)-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-methylmorpholine?
(2R)-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-methylmorpholine has a molecular weight of 391.49 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-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-methylmorpholine is sourced from PubChem (CID 131709770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).