(4S)-2'-(2-fluoro-2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine

C23H21FN4O3 — CID 45256478

IUPAC(4S)-2'-(2-fluoro-2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
SMILESCC(C)(F)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIInChI=1S/C23H21FN4O3/c1-22(2,24)11-29-16-4-6-20-18(8-16)23(12-30-21(25)28-23)17-7-14(3-5-19(17)31-20)15-9-26-13-27-10-15/h3-10,13H,11-12H2,1-2H3,(H2,25,28)/t23-/m0/s1
InChIKeyFBJBTFVUBFBZJR-QHCPKHFHSA-N
MW420.44 g/mol
LogP3.96
Rot. Bonds4

About (4S)-2'-(2-fluoro-2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine

(4S)-2'-(2-fluoro-2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (PubChem CID 45256478) has the molecular formula C23H21FN4O3 and a molecular weight of 420.44 g/mol. Its IUPAC name is (4S)-2'-(2-fluoro-2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.

Molecular Properties

Compound Name(4S)-2'-(2-fluoro-2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
PubChem CID45256478
Molecular FormulaC23H21FN4O3
Molecular Weight420.44 g/mol
Exact Mass420.16
IUPAC Name(4S)-2'-(2-fluoro-2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
SMILESCC(C)(F)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIInChI=1S/C23H21FN4O3/c1-22(2,24)11-29-16-4-6-20-18(8-16)23(12-30-21(25)28-23)17-7-14(3-5-19(17)31-20)15-9-26-13-27-10-15/h3-10,13H,11-12H2,1-2H3,(H2,25,28)/t23-/m0/s1
InChIKeyFBJBTFVUBFBZJR-QHCPKHFHSA-N
XLogP3.96
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-2'-(2-fluoro-2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The IUPAC name of (4S)-2'-(2-fluoro-2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (CID 45256478) is (4S)-2'-(2-fluoro-2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.
What is the SMILES notation for (4S)-2'-(2-fluoro-2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The canonical SMILES for (4S)-2'-(2-fluoro-2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is CC(C)(F)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2.
What is the InChIKey of (4S)-2'-(2-fluoro-2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The InChIKey is FBJBTFVUBFBZJR-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H21FN4O3/c1-22(2,24)11-29-16-4-6-20-18(8-16)23(12-30-21(25)28-23)17-7-14(3-5-19(17)31-20)15-9-26-13-27-10-15/h3-10,13H,11-12H2,1-2H3,(H2,25,28)/t23-/m0/s1.
What are the key properties of (4S)-2'-(2-fluoro-2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
(4S)-2'-(2-fluoro-2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine has a molecular weight of 420.44 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2'-(2-fluoro-2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is sourced from PubChem (CID 45256478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).