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

C16H19FN6S2 — CID 78318761

IUPAC(4aR,7aR)-6-(5-fluoro-4-propan-2-ylpyrimidin-2-yl)-7a-(1,3-thiazol-5-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine
SMILESCC(C)c1nc(N2C[C@H]3CSC(N)=N[C@@]3(c3cncs3)C2)ncc1F
InChIInChI=1S/C16H19FN6S2/c1-9(2)13-11(17)3-20-15(21-13)23-5-10-6-24-14(18)22-16(10,7-23)12-4-19-8-25-12/h3-4,8-10H,5-7H2,1-2H3,(H2,18,22)/t10-,16-/m0/s1
InChIKeySJZLCMQTMYEQDB-QFYYESIMSA-N
MW378.50 g/mol
LogP2.59
Rot. Bonds3

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

(4aR,7aR)-6-(5-fluoro-4-propan-2-ylpyrimidin-2-yl)-7a-(1,3-thiazol-5-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine (PubChem CID 78318761) has the molecular formula C16H19FN6S2 and a molecular weight of 378.50 g/mol. Its IUPAC name is (4aR,7aR)-6-(5-fluoro-4-propan-2-ylpyrimidin-2-yl)-7a-(1,3-thiazol-5-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aR,7aR)-6-(5-fluoro-4-propan-2-ylpyrimidin-2-yl)-7a-(1,3-thiazol-5-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine
PubChem CID78318761
Molecular FormulaC16H19FN6S2
Molecular Weight378.50 g/mol
Exact Mass378.11
IUPAC Name(4aR,7aR)-6-(5-fluoro-4-propan-2-ylpyrimidin-2-yl)-7a-(1,3-thiazol-5-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine
SMILESCC(C)c1nc(N2C[C@H]3CSC(N)=N[C@@]3(c3cncs3)C2)ncc1F
InChIInChI=1S/C16H19FN6S2/c1-9(2)13-11(17)3-20-15(21-13)23-5-10-6-24-14(18)22-16(10,7-23)12-4-19-8-25-12/h3-4,8-10H,5-7H2,1-2H3,(H2,18,22)/t10-,16-/m0/s1
InChIKeySJZLCMQTMYEQDB-QFYYESIMSA-N
XLogP2.59
TPSA80.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4aR,7aR)-6-(5-fluoro-4-propan-2-ylpyrimidin-2-yl)-7a-(1,3-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-fluoro-4-propan-2-ylpyrimidin-2-yl)-7a-(1,3-thiazol-5-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4aR,7aR)-6-(5-fluoro-4-propan-2-ylpyrimidin-2-yl)-7a-(1,3-thiazol-5-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine (CID 78318761) is (4aR,7aR)-6-(5-fluoro-4-propan-2-ylpyrimidin-2-yl)-7a-(1,3-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-fluoro-4-propan-2-ylpyrimidin-2-yl)-7a-(1,3-thiazol-5-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aR,7aR)-6-(5-fluoro-4-propan-2-ylpyrimidin-2-yl)-7a-(1,3-thiazol-5-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine is CC(C)c1nc(N2C[C@H]3CSC(N)=N[C@@]3(c3cncs3)C2)ncc1F.
What is the InChIKey of (4aR,7aR)-6-(5-fluoro-4-propan-2-ylpyrimidin-2-yl)-7a-(1,3-thiazol-5-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine?
The InChIKey is SJZLCMQTMYEQDB-QFYYESIMSA-N. The full InChI is InChI=1S/C16H19FN6S2/c1-9(2)13-11(17)3-20-15(21-13)23-5-10-6-24-14(18)22-16(10,7-23)12-4-19-8-25-12/h3-4,8-10H,5-7H2,1-2H3,(H2,18,22)/t10-,16-/m0/s1.
What are the key properties of (4aR,7aR)-6-(5-fluoro-4-propan-2-ylpyrimidin-2-yl)-7a-(1,3-thiazol-5-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine?
(4aR,7aR)-6-(5-fluoro-4-propan-2-ylpyrimidin-2-yl)-7a-(1,3-thiazol-5-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine has a molecular weight of 378.50 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-6-(5-fluoro-4-propan-2-ylpyrimidin-2-yl)-7a-(1,3-thiazol-5-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 78318761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).