[2-amino-3'-(3-methoxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate

C21H18F3N3O6S — CID 87324176

IUPAC[2-amino-3'-(3-methoxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate
SMILESCOC(C)(C)C#Cc1cnc2c(c1)C1(COC(N)=N1)c1cc(OS(=O)(=O)C(F)(F)F)ccc1O2
InChIInChI=1S/C21H18F3N3O6S/c1-19(2,30-3)7-6-12-8-15-17(26-10-12)32-16-5-4-13(33-34(28,29)21(22,23)24)9-14(16)20(15)11-31-18(25)27-20/h4-5,8-10H,11H2,1-3H3,(H2,25,27)
InChIKeyJMYGNRFEWTXMOO-UHFFFAOYSA-N
MW497.45 g/mol
LogP2.78
Rot. Bonds3

About [2-amino-3'-(3-methoxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate

[2-amino-3'-(3-methoxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate (PubChem CID 87324176) has the molecular formula C21H18F3N3O6S and a molecular weight of 497.45 g/mol. Its IUPAC name is [2-amino-3'-(3-methoxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-amino-3'-(3-methoxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate
PubChem CID87324176
Molecular FormulaC21H18F3N3O6S
Molecular Weight497.45 g/mol
Exact Mass497.09
IUPAC Name[2-amino-3'-(3-methoxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate
SMILESCOC(C)(C)C#Cc1cnc2c(c1)C1(COC(N)=N1)c1cc(OS(=O)(=O)C(F)(F)F)ccc1O2
InChIInChI=1S/C21H18F3N3O6S/c1-19(2,30-3)7-6-12-8-15-17(26-10-12)32-16-5-4-13(33-34(28,29)21(22,23)24)9-14(16)20(15)11-31-18(25)27-20/h4-5,8-10H,11H2,1-3H3,(H2,25,27)
InChIKeyJMYGNRFEWTXMOO-UHFFFAOYSA-N
XLogP2.78
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.45
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [2-amino-3'-(3-methoxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

(4S)-3'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 154356863
[(4R)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl] trifluoromethanesulfonate
CID 86658491
7'-(2-fluoro-3-pyridinyl)-3'-(2-methoxy-2-methylpropoxy)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 58466137
(4R)-2-amino-7'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-carbonitrile
CID 58466146
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)-7'-[(3-methyloxetan-3-yl)methoxy]-3'-phenylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 45256482
7'-(3-chloro-2-fluorophenyl)-3'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 67438005
(4R)-8'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 67383475
(4S)-2'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 58466214
2'-(2-chloro-3-pyridinyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid
CID 87503805
(4R)-2'-(2,2-dimethylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67248077
2'-(2-fluoro-3-methoxyphenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid
CID 71492503

Frequently Asked Questions

What is the IUPAC name of [2-amino-3'-(3-methoxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate?
The IUPAC name of [2-amino-3'-(3-methoxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate (CID 87324176) is [2-amino-3'-(3-methoxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-amino-3'-(3-methoxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-amino-3'-(3-methoxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate is COC(C)(C)C#Cc1cnc2c(c1)C1(COC(N)=N1)c1cc(OS(=O)(=O)C(F)(F)F)ccc1O2.
What is the InChIKey of [2-amino-3'-(3-methoxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate?
The InChIKey is JMYGNRFEWTXMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O6S/c1-19(2,30-3)7-6-12-8-15-17(26-10-12)32-16-5-4-13(33-34(28,29)21(22,23)24)9-14(16)20(15)11-31-18(25)27-20/h4-5,8-10H,11H2,1-3H3,(H2,25,27).
What are the key properties of [2-amino-3'-(3-methoxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate?
[2-amino-3'-(3-methoxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate has a molecular weight of 497.45 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3'-(3-methoxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87324176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).