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

C13H13FN6S2 — CID 71738999

IUPAC(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(1,2-thiazol-5-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3ccns3)CN(c3ncc(F)cn3)C[C@H]2CS1
InChIInChI=1S/C13H13FN6S2/c14-9-3-16-12(17-4-9)20-5-8-6-21-11(15)19-13(8,7-20)10-1-2-18-22-10/h1-4,8H,5-7H2,(H2,15,19)/t8-,13-/m0/s1
InChIKeyJTNSTOMSFFQQFP-SDBXPKJASA-N
MW336.42 g/mol
LogP1.47
Rot. Bonds2

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

(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(1,2-thiazol-5-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine (PubChem CID 71738999) has the molecular formula C13H13FN6S2 and a molecular weight of 336.42 g/mol. Its IUPAC name is (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(1,2-thiazol-5-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-(1,2-thiazol-5-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine
PubChem CID71738999
Molecular FormulaC13H13FN6S2
Molecular Weight336.42 g/mol
Exact Mass336.06
IUPAC Name(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(1,2-thiazol-5-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3ccns3)CN(c3ncc(F)cn3)C[C@H]2CS1
InChIInChI=1S/C13H13FN6S2/c14-9-3-16-12(17-4-9)20-5-8-6-21-11(15)19-13(8,7-20)10-1-2-18-22-10/h1-4,8H,5-7H2,(H2,15,19)/t8-,13-/m0/s1
InChIKeyJTNSTOMSFFQQFP-SDBXPKJASA-N
XLogP1.47
TPSA80.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(1,2-thiazol-5-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-(1,2-thiazol-5-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-(1,2-thiazol-5-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine (CID 71738999) is (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(1,2-thiazol-5-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-(1,2-thiazol-5-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-(1,2-thiazol-5-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine is NC1=N[C@@]2(c3ccns3)CN(c3ncc(F)cn3)C[C@H]2CS1.
What is the InChIKey of (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(1,2-thiazol-5-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine?
The InChIKey is JTNSTOMSFFQQFP-SDBXPKJASA-N. The full InChI is InChI=1S/C13H13FN6S2/c14-9-3-16-12(17-4-9)20-5-8-6-21-11(15)19-13(8,7-20)10-1-2-18-22-10/h1-4,8H,5-7H2,(H2,15,19)/t8-,13-/m0/s1.
What are the key properties of (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(1,2-thiazol-5-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine?
(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(1,2-thiazol-5-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine has a molecular weight of 336.42 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(1,2-thiazol-5-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 71738999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).