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

C52H57F4N9O9S — CID 162008967

IUPAC1-[(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
SMILESCC(C)(F)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2.CC(C)(O)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2.COCCN(CCOC)S(F)(F)F
InChIInChI=1S/C23H21FN4O3.C23H22N4O4.C6H14F3NO2S/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;1-22(2,28)11-29-16-4-6-20-18(8-16)23(12-30-21(24)27-23)17-7-14(3-5-19(17)31-20)15-9-25-13-26-10-15;1-11-5-3-10(4-6-12-2)13(7,8)9/h3-10,13H,11-12H2,1-2H3,(H2,25,28);3-10,13,28H,11-12H2,1-2H3,(H2,24,27);3-6H2,1-2H3/t2*23-;/m00./s1
InChIKeyYTFDCGATGJRXTF-MDZQUCRVSA-N
MW1060.14 g/mol
LogP8.91
Rot. Bonds15

About 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

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 (PubChem CID 162008967) has the molecular formula C52H57F4N9O9S and a molecular weight of 1060.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID162008967
Molecular FormulaC52H57F4N9O9S
Molecular Weight1060.14 g/mol
Exact Mass1059.39
IUPAC Name1-[(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
SMILESCC(C)(F)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2.CC(C)(O)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2.COCCN(CCOC)S(F)(F)F
InChIInChI=1S/C23H21FN4O3.C23H22N4O4.C6H14F3NO2S/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;1-22(2,28)11-29-16-4-6-20-18(8-16)23(12-30-21(24)27-23)17-7-14(3-5-19(17)31-20)15-9-25-13-26-10-15;1-11-5-3-10(4-6-12-2)13(7,8)9/h3-10,13H,11-12H2,1-2H3,(H2,25,28);3-10,13,28H,11-12H2,1-2H3,(H2,24,27);3-6H2,1-2H3/t2*23-;/m00./s1
InChIKeyYTFDCGATGJRXTF-MDZQUCRVSA-N
XLogP8.91
TPSA225.63 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001060.14
LogP ≤ 58.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze 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 with MolForge

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Related Compounds

(4R)-2'-(2,2-dimethylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67248077
1-(2-amino-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl)oxy-2-methylbutan-2-ol
CID 67437483
2'-(3-methoxy-3-methylbutyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67243485
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
(4S)-2'-(3,3-dimethylbutyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67242781
1-[(4R)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-3,3-dimethylbutan-1-one
CID 90002247
7'-(2,2-dimethylpropoxy)-3'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 58466307
7'-(2,2-dimethylpropoxy)-3'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 67242239
(4S)-2'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 58466214
2'-(3,3-dimethylbut-1-enyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67243376
(4R)-2'-pyridin-3-yl-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 59272337

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(F)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2.CC(C)(O)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2.COCCN(CCOC)S(F)(F)F.
What is the InChIKey of 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?
The InChIKey is YTFDCGATGJRXTF-MDZQUCRVSA-N. The full InChI is InChI=1S/C23H21FN4O3.C23H22N4O4.C6H14F3NO2S/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;1-22(2,28)11-29-16-4-6-20-18(8-16)23(12-30-21(24)27-23)17-7-14(3-5-19(17)31-20)15-9-25-13-26-10-15;1-11-5-3-10(4-6-12-2)13(7,8)9/h3-10,13H,11-12H2,1-2H3,(H2,25,28);3-10,13,28H,11-12H2,1-2H3,(H2,24,27);3-6H2,1-2H3/t2*23-;/m00./s1.
What are the key properties of 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?
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 has a molecular weight of 1060.14 g/mol, XLogP of 8.91, 15 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162008967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).