1-[(4R)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-3,3-dimethylbutan-1-one

C25H24N4O3 — CID 90002247

IUPAC1-[(4R)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)c1ccc2c(c1)[C@@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIInChI=1S/C25H24N4O3/c1-24(2,3)10-20(30)16-5-7-22-19(9-16)25(13-31-23(26)29-25)18-8-15(4-6-21(18)32-22)17-11-27-14-28-12-17/h4-9,11-12,14H,10,13H2,1-3H3,(H2,26,29)/t25-/m1/s1
InChIKeyVISVGXMCHDFRCV-RUZDIDTESA-N
MW428.49 g/mol
LogP4.46
Rot. Bonds3

About 1-[(4R)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-3,3-dimethylbutan-1-one

1-[(4R)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-3,3-dimethylbutan-1-one (PubChem CID 90002247) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 1-[(4R)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[(4R)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-3,3-dimethylbutan-1-one
PubChem CID90002247
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name1-[(4R)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)c1ccc2c(c1)[C@@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIInChI=1S/C25H24N4O3/c1-24(2,3)10-20(30)16-5-7-22-19(9-16)25(13-31-23(26)29-25)18-8-15(4-6-21(18)32-22)17-11-27-14-28-12-17/h4-9,11-12,14H,10,13H2,1-3H3,(H2,26,29)/t25-/m1/s1
InChIKeyVISVGXMCHDFRCV-RUZDIDTESA-N
XLogP4.46
TPSA99.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4S)-2'-(3,3-dimethylbutyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67242781
(4R)-2'-(2,2-dimethylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67248077
2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-ol
CID 58466141
4-[(4S)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-2-methylbut-3-yn-2-ol
CID 59272380
(4R)-2'-pyridin-3-yl-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 59272337
2'-(3-methoxy-3-methylbutyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67243485
3'-[(E)-3,3-dimethylbut-1-enyl]-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 67246969
1-[(4S)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]oxy-2-methylpropan-2-ol;(4S)-2'-(2-fluoro-2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2-methoxy-N-(2-methoxyethyl)-N-(trifluoro-λ4-sulfanyl)ethanamine
CID 162008967
(4S)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 58466160
1-(2-amino-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl)oxy-2-methylbutan-2-ol
CID 67437483
7'-(2,2-dimethylpropoxy)-3'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 58466307
7'-(6-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 67437158

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[(4R)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-3,3-dimethylbutan-1-one (CID 90002247) is 1-[(4R)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[(4R)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[(4R)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)c1ccc2c(c1)[C@@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2.
What is the InChIKey of 1-[(4R)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-3,3-dimethylbutan-1-one?
The InChIKey is VISVGXMCHDFRCV-RUZDIDTESA-N. The full InChI is InChI=1S/C25H24N4O3/c1-24(2,3)10-20(30)16-5-7-22-19(9-16)25(13-31-23(26)29-25)18-8-15(4-6-21(18)32-22)17-11-27-14-28-12-17/h4-9,11-12,14H,10,13H2,1-3H3,(H2,26,29)/t25-/m1/s1.
What are the key properties of 1-[(4R)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-3,3-dimethylbutan-1-one?
1-[(4R)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-3,3-dimethylbutan-1-one has a molecular weight of 428.49 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 90002247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).