4-[(4S)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-2-methylbut-3-yn-2-ol

C24H20N4O3 — CID 59272380

IUPAC4-[(4S)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc2c(c1)[C@@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIInChI=1S/C24H20N4O3/c1-23(2,29)8-7-15-3-5-20-18(9-15)24(13-30-22(25)28-24)19-10-16(4-6-21(19)31-20)17-11-26-14-27-12-17/h3-6,9-12,14,29H,13H2,1-2H3,(H2,25,28)/t24-/m0/s1
InChIKeyQGAWXOQEXMZKDG-DEOSSOPVSA-N
MW412.45 g/mol
LogP2.96
Rot. Bonds1

About 4-[(4S)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-2-methylbut-3-yn-2-ol

4-[(4S)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-2-methylbut-3-yn-2-ol (PubChem CID 59272380) has the molecular formula C24H20N4O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is 4-[(4S)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[(4S)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-2-methylbut-3-yn-2-ol
PubChem CID59272380
Molecular FormulaC24H20N4O3
Molecular Weight412.45 g/mol
Exact Mass412.15
IUPAC Name4-[(4S)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc2c(c1)[C@@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIInChI=1S/C24H20N4O3/c1-23(2,29)8-7-15-3-5-20-18(9-15)24(13-30-22(25)28-24)19-10-16(4-6-21(19)31-20)17-11-26-14-27-12-17/h3-6,9-12,14,29H,13H2,1-2H3,(H2,25,28)/t24-/m0/s1
InChIKeyQGAWXOQEXMZKDG-DEOSSOPVSA-N
XLogP2.96
TPSA102.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

butane;2'-prop-1-ynyl-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 143958079
2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-ol
CID 58466141
2'-(3,3-dimethylbut-1-enyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67243376
(4S)-2'-(3,3-dimethylbutyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67242781
(4R)-2'-pyridin-3-yl-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 59272337
1-[(4R)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-3,3-dimethylbutan-1-one
CID 90002247
(4R)-2'-(2,2-dimethylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67248077
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
2'-(3-methoxy-3-methylbutyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67243485
4-[(4S)-2-amino-2'-[(3-methyloxetan-3-yl)methoxy]-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-1'-yl]-2-methylbut-3-yn-2-ol
CID 58466143
[(9S)-2-(3-hydroxy-3-methylbut-1-ynyl)-7-pyrimidin-5-yl-9H-xanthen-9-yl]urea
CID 143958059
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

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 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) is 4-[(4S)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[(4S)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[(4S)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-2-methylbut-3-yn-2-ol is CC(C)(O)C#Cc1ccc2c(c1)[C@@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2.
What is the InChIKey of 4-[(4S)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-2-methylbut-3-yn-2-ol?
The InChIKey is QGAWXOQEXMZKDG-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H20N4O3/c1-23(2,29)8-7-15-3-5-20-18(9-15)24(13-30-22(25)28-24)19-10-16(4-6-21(19)31-20)17-11-26-14-27-12-17/h3-6,9-12,14,29H,13H2,1-2H3,(H2,25,28)/t24-/m0/s1.
What are the key properties of 4-[(4S)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-2-methylbut-3-yn-2-ol?
4-[(4S)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 412.45 g/mol, XLogP of 2.96, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 59272380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).