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

C22H25FN4O2 — CID 157413625

IUPAC(2R,6S)-4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine
SMILESC[C@@H]1CN(c2cc(C3=NCc4cc(F)c(OC5(C)CC5)cc43)ncn2)C[C@H](C)O1
InChIInChI=1S/C22H25FN4O2/c1-13-10-27(11-14(2)28-13)20-8-18(25-12-26-20)21-16-7-19(29-22(3)4-5-22)17(23)6-15(16)9-24-21/h6-8,12-14H,4-5,9-11H2,1-3H3/t13-,14+
InChIKeyHKJDKZMXXAMUPZ-OKILXGFUSA-N
MW396.47 g/mol
LogP3.51
Rot. Bonds4

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

(2R,6S)-4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine (PubChem CID 157413625) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is (2R,6S)-4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name(2R,6S)-4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine
PubChem CID157413625
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name(2R,6S)-4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine
SMILESC[C@@H]1CN(c2cc(C3=NCc4cc(F)c(OC5(C)CC5)cc43)ncn2)C[C@H](C)O1
InChIInChI=1S/C22H25FN4O2/c1-13-10-27(11-14(2)28-13)20-8-18(25-12-26-20)21-16-7-19(29-22(3)4-5-22)17(23)6-15(16)9-24-21/h6-8,12-14H,4-5,9-11H2,1-3H3/t13-,14+
InChIKeyHKJDKZMXXAMUPZ-OKILXGFUSA-N
XLogP3.51
TPSA59.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine?
The IUPAC name of (2R,6S)-4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine (CID 157413625) is (2R,6S)-4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine.
What is the SMILES notation for (2R,6S)-4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine?
The canonical SMILES for (2R,6S)-4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine is C[C@@H]1CN(c2cc(C3=NCc4cc(F)c(OC5(C)CC5)cc43)ncn2)C[C@H](C)O1.
What is the InChIKey of (2R,6S)-4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine?
The InChIKey is HKJDKZMXXAMUPZ-OKILXGFUSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-13-10-27(11-14(2)28-13)20-8-18(25-12-26-20)21-16-7-19(29-22(3)4-5-22)17(23)6-15(16)9-24-21/h6-8,12-14H,4-5,9-11H2,1-3H3/t13-,14+.
What are the key properties of (2R,6S)-4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine?
(2R,6S)-4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine has a molecular weight of 396.47 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine is sourced from PubChem (CID 157413625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).