(4aR,7aS)-7a-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine

C26H22F3N7OS — CID 135126534

IUPAC(4aR,7aS)-7a-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine
SMILESC#CC(C)Oc1cnc(/C(F)=C/c2ccc(F)c([C@]34CN(c5ncc(F)cn5)C[C@H]3CSC(N)=N4)c2)cn1
InChIInChI=1S/C26H22F3N7OS/c1-3-15(2)37-23-11-31-22(10-32-23)21(29)7-16-4-5-20(28)19(6-16)26-14-36(25-33-8-18(27)9-34-25)12-17(26)13-38-24(30)35-26/h1,4-11,15,17H,12-14H2,2H3,(H2,30,35)/b21-7-/t15?,17-,26-/m0/s1
InChIKeyJXIRZJRQKBJGGS-NKXHRUEOSA-N
MW537.57 g/mol
LogP3.81
Rot. Bonds6

About (4aR,7aS)-7a-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine

(4aR,7aS)-7a-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine (PubChem CID 135126534) has the molecular formula C26H22F3N7OS and a molecular weight of 537.57 g/mol. Its IUPAC name is (4aR,7aS)-7a-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aR,7aS)-7a-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine
PubChem CID135126534
Molecular FormulaC26H22F3N7OS
Molecular Weight537.57 g/mol
Exact Mass537.16
IUPAC Name(4aR,7aS)-7a-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine
SMILESC#CC(C)Oc1cnc(/C(F)=C/c2ccc(F)c([C@]34CN(c5ncc(F)cn5)C[C@H]3CSC(N)=N4)c2)cn1
InChIInChI=1S/C26H22F3N7OS/c1-3-15(2)37-23-11-31-22(10-32-23)21(29)7-16-4-5-20(28)19(6-16)26-14-36(25-33-8-18(27)9-34-25)12-17(26)13-38-24(30)35-26/h1,4-11,15,17H,12-14H2,2H3,(H2,30,35)/b21-7-/t15?,17-,26-/m0/s1
InChIKeyJXIRZJRQKBJGGS-NKXHRUEOSA-N
XLogP3.81
TPSA102.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.57
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4aR,7aS)-7a-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-7a-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4aR,7aS)-7a-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine (CID 135126534) is (4aR,7aS)-7a-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for (4aR,7aS)-7a-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aR,7aS)-7a-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine is C#CC(C)Oc1cnc(/C(F)=C/c2ccc(F)c([C@]34CN(c5ncc(F)cn5)C[C@H]3CSC(N)=N4)c2)cn1.
What is the InChIKey of (4aR,7aS)-7a-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine?
The InChIKey is JXIRZJRQKBJGGS-NKXHRUEOSA-N. The full InChI is InChI=1S/C26H22F3N7OS/c1-3-15(2)37-23-11-31-22(10-32-23)21(29)7-16-4-5-20(28)19(6-16)26-14-36(25-33-8-18(27)9-34-25)12-17(26)13-38-24(30)35-26/h1,4-11,15,17H,12-14H2,2H3,(H2,30,35)/b21-7-/t15?,17-,26-/m0/s1.
What are the key properties of (4aR,7aS)-7a-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine?
(4aR,7aS)-7a-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine has a molecular weight of 537.57 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-7a-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 135126534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).