(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(5-fluorothiophen-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine

C14H13F2N5S2 — CID 86762248

IUPAC(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(5-fluorothiophen-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3ccc(F)s3)CN(c3ncc(F)cn3)C[C@H]2CS1
InChIInChI=1S/C14H13F2N5S2/c15-9-3-18-13(19-4-9)21-5-8-6-22-12(17)20-14(8,7-21)10-1-2-11(16)23-10/h1-4,8H,5-7H2,(H2,17,20)/t8-,14-/m0/s1
InChIKeyJAMTWNNXSYYPCZ-RTHLEPHNSA-N
MW353.42 g/mol
LogP2.21
Rot. Bonds2

About (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(5-fluorothiophen-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine

(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(5-fluorothiophen-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine (PubChem CID 86762248) has the molecular formula C14H13F2N5S2 and a molecular weight of 353.42 g/mol. Its IUPAC name is (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(5-fluorothiophen-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(5-fluorothiophen-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine
PubChem CID86762248
Molecular FormulaC14H13F2N5S2
Molecular Weight353.42 g/mol
Exact Mass353.06
IUPAC Name(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(5-fluorothiophen-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3ccc(F)s3)CN(c3ncc(F)cn3)C[C@H]2CS1
InChIInChI=1S/C14H13F2N5S2/c15-9-3-18-13(19-4-9)21-5-8-6-22-12(17)20-14(8,7-21)10-1-2-11(16)23-10/h1-4,8H,5-7H2,(H2,17,20)/t8-,14-/m0/s1
InChIKeyJAMTWNNXSYYPCZ-RTHLEPHNSA-N
XLogP2.21
TPSA67.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(5-fluorothiophen-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,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(5-fluorothiophen-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(5-fluorothiophen-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine (CID 86762248) is (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(5-fluorothiophen-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(5-fluorothiophen-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(5-fluorothiophen-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine is NC1=N[C@@]2(c3ccc(F)s3)CN(c3ncc(F)cn3)C[C@H]2CS1.
What is the InChIKey of (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(5-fluorothiophen-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine?
The InChIKey is JAMTWNNXSYYPCZ-RTHLEPHNSA-N. The full InChI is InChI=1S/C14H13F2N5S2/c15-9-3-18-13(19-4-9)21-5-8-6-22-12(17)20-14(8,7-21)10-1-2-11(16)23-10/h1-4,8H,5-7H2,(H2,17,20)/t8-,14-/m0/s1.
What are the key properties of (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(5-fluorothiophen-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine?
(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(5-fluorothiophen-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine has a molecular weight of 353.42 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(5-fluorothiophen-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 86762248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).