(4S)-3'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine

C20H19N3O2 — CID 154356863

IUPAC(4S)-3'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
SMILESCC(C)(C)C#Cc1cnc2c(c1)[C@]1(COC(N)=N1)c1ccccc1O2
InChIInChI=1S/C20H19N3O2/c1-19(2,3)9-8-13-10-15-17(22-11-13)25-16-7-5-4-6-14(16)20(15)12-24-18(21)23-20/h4-7,10-11H,12H2,1-3H3,(H2,21,23)/t20-/m0/s1
InChIKeyOBTZMZRJJHVXKE-FQEVSTJZSA-N
MW333.39 g/mol
LogP3.17
Rot. Bonds

About (4S)-3'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine

(4S)-3'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine (PubChem CID 154356863) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is (4S)-3'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine.

Molecular Properties

Compound Name(4S)-3'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
PubChem CID154356863
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name(4S)-3'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
SMILESCC(C)(C)C#Cc1cnc2c(c1)[C@]1(COC(N)=N1)c1ccccc1O2
InChIInChI=1S/C20H19N3O2/c1-19(2,3)9-8-13-10-15-17(22-11-13)25-16-7-5-4-6-14(16)20(15)12-24-18(21)23-20/h4-7,10-11H,12H2,1-3H3,(H2,21,23)/t20-/m0/s1
InChIKeyOBTZMZRJJHVXKE-FQEVSTJZSA-N
XLogP3.17
TPSA69.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 68576995
3'-(3,3-dimethylbut-1-ynyl)-7'-(2-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 53390733
[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
(4S)-3'-[(E)-2-(3-methyloxetan-3-yl)ethenyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 160757073
(4S)-3'-(3,6-dihydro-2H-pyran-4-yl)-7'-(2-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2-amine;(4S)-3'-(3,3-dimethylbut-1-ynyl)-7'-(2-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 160706081
(4S)-2'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 58466214
1'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 68576946
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
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)-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
7'-(2,2-dimethylpropoxy)-3'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 67242239
1'-propoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 68577523

Frequently Asked Questions

What is the IUPAC name of (4S)-3'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine?
The IUPAC name of (4S)-3'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine (CID 154356863) is (4S)-3'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine.
What is the SMILES notation for (4S)-3'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine?
The canonical SMILES for (4S)-3'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine is CC(C)(C)C#Cc1cnc2c(c1)[C@]1(COC(N)=N1)c1ccccc1O2.
What is the InChIKey of (4S)-3'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine?
The InChIKey is OBTZMZRJJHVXKE-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-19(2,3)9-8-13-10-15-17(22-11-13)25-16-7-5-4-6-14(16)20(15)12-24-18(21)23-20/h4-7,10-11H,12H2,1-3H3,(H2,21,23)/t20-/m0/s1.
What are the key properties of (4S)-3'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine?
(4S)-3'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine has a molecular weight of 333.39 g/mol, XLogP of 3.17, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine is sourced from PubChem (CID 154356863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).