(4S)-3'-(3,3-dimethylbut-1-ynyl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine

C25H21FN4O2 — CID 45256826

IUPAC(4S)-3'-(3,3-dimethylbut-1-ynyl)-7'-(2-fluoro-3-pyridinyl)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)c1cc(-c3cccnc3F)ccc1O2
InChIInChI=1S/C25H21FN4O2/c1-24(2,3)9-8-15-11-19-22(29-13-15)32-20-7-6-16(17-5-4-10-28-21(17)26)12-18(20)25(19)14-31-23(27)30-25/h4-7,10-13H,14H2,1-3H3,(H2,27,30)/t25-/m0/s1
InChIKeyHVHWAHSJCSERGA-VWLOTQADSA-N
MW428.47 g/mol
LogP4.37
Rot. Bonds1

About (4S)-3'-(3,3-dimethylbut-1-ynyl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine

(4S)-3'-(3,3-dimethylbut-1-ynyl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine (PubChem CID 45256826) has the molecular formula C25H21FN4O2 and a molecular weight of 428.47 g/mol. Its IUPAC name is (4S)-3'-(3,3-dimethylbut-1-ynyl)-7'-(2-fluoro-3-pyridinyl)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)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
PubChem CID45256826
Molecular FormulaC25H21FN4O2
Molecular Weight428.47 g/mol
Exact Mass428.16
IUPAC Name(4S)-3'-(3,3-dimethylbut-1-ynyl)-7'-(2-fluoro-3-pyridinyl)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)c1cc(-c3cccnc3F)ccc1O2
InChIInChI=1S/C25H21FN4O2/c1-24(2,3)9-8-15-11-19-22(29-13-15)32-20-7-6-16(17-5-4-10-28-21(17)26)12-18(20)25(19)14-31-23(27)30-25/h4-7,10-13H,14H2,1-3H3,(H2,27,30)/t25-/m0/s1
InChIKeyHVHWAHSJCSERGA-VWLOTQADSA-N
XLogP4.37
TPSA82.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-3'-(3,3-dimethylbut-1-ynyl)-7'-(2-fluoro-3-pyridinyl)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)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine (CID 45256826) is (4S)-3'-(3,3-dimethylbut-1-ynyl)-7'-(2-fluoro-3-pyridinyl)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)-7'-(2-fluoro-3-pyridinyl)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)-7'-(2-fluoro-3-pyridinyl)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)c1cc(-c3cccnc3F)ccc1O2.
What is the InChIKey of (4S)-3'-(3,3-dimethylbut-1-ynyl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine?
The InChIKey is HVHWAHSJCSERGA-VWLOTQADSA-N. The full InChI is InChI=1S/C25H21FN4O2/c1-24(2,3)9-8-15-11-19-22(29-13-15)32-20-7-6-16(17-5-4-10-28-21(17)26)12-18(20)25(19)14-31-23(27)30-25/h4-7,10-13H,14H2,1-3H3,(H2,27,30)/t25-/m0/s1.
What are the key properties of (4S)-3'-(3,3-dimethylbut-1-ynyl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine?
(4S)-3'-(3,3-dimethylbut-1-ynyl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine has a molecular weight of 428.47 g/mol, XLogP of 4.37, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3'-(3,3-dimethylbut-1-ynyl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine is sourced from PubChem (CID 45256826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).