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

C21H24FN5O2 — CID 90398069

IUPAC(2R,6S)-4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine
SMILESC[C@@H]1CN(c2cc(-c3n[nH]c4cc(F)c(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIInChI=1S/C21H24FN5O2/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/h6-8,11-13H,4-5,9-10H2,1-3H3,(H,25,26)/t12-,13+
InChIKeyDZBBOYYIQMGJRK-BETUJISGSA-N
MW397.45 g/mol
LogP3.70
Rot. Bonds4

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

(2R,6S)-4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine (PubChem CID 90398069) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is (2R,6S)-4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name(2R,6S)-4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine
PubChem CID90398069
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Name(2R,6S)-4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine
SMILESC[C@@H]1CN(c2cc(-c3n[nH]c4cc(F)c(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIInChI=1S/C21H24FN5O2/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/h6-8,11-13H,4-5,9-10H2,1-3H3,(H,25,26)/t12-,13+
InChIKeyDZBBOYYIQMGJRK-BETUJISGSA-N
XLogP3.70
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine?
The IUPAC name of (2R,6S)-4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine (CID 90398069) is (2R,6S)-4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine.
What is the SMILES notation for (2R,6S)-4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine?
The canonical SMILES for (2R,6S)-4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine is C[C@@H]1CN(c2cc(-c3n[nH]c4cc(F)c(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1.
What is the InChIKey of (2R,6S)-4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine?
The InChIKey is DZBBOYYIQMGJRK-BETUJISGSA-N. The full InChI is InChI=1S/C21H24FN5O2/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/h6-8,11-13H,4-5,9-10H2,1-3H3,(H,25,26)/t12-,13+.
What are the key properties of (2R,6S)-4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine?
(2R,6S)-4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine has a molecular weight of 397.45 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine is sourced from PubChem (CID 90398069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).