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

C17H20FN7S — CID 90112689

IUPAC(4aR,7aR)-6-(5-fluoro-4-propan-2-ylpyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-2-amine
SMILESCC(C)c1nc(N2C[C@@H]3CN=C(N)S[C@@]3(c3cnccn3)C2)ncc1F
InChIInChI=1S/C17H20FN7S/c1-10(2)14-12(18)6-23-16(24-14)25-8-11-5-22-15(19)26-17(11,9-25)13-7-20-3-4-21-13/h3-4,6-7,10-11H,5,8-9H2,1-2H3,(H2,19,22)/t11-,17-/m0/s1
InChIKeyDVWBHAFLVWNQDR-GTNSWQLSSA-N
MW373.46 g/mol
LogP1.92
Rot. Bonds3

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

(4aR,7aR)-6-(5-fluoro-4-propan-2-ylpyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-2-amine (PubChem CID 90112689) has the molecular formula C17H20FN7S and a molecular weight of 373.46 g/mol. Its IUPAC name is (4aR,7aR)-6-(5-fluoro-4-propan-2-ylpyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aR,7aR)-6-(5-fluoro-4-propan-2-ylpyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-2-amine
PubChem CID90112689
Molecular FormulaC17H20FN7S
Molecular Weight373.46 g/mol
Exact Mass373.15
IUPAC Name(4aR,7aR)-6-(5-fluoro-4-propan-2-ylpyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-2-amine
SMILESCC(C)c1nc(N2C[C@@H]3CN=C(N)S[C@@]3(c3cnccn3)C2)ncc1F
InChIInChI=1S/C17H20FN7S/c1-10(2)14-12(18)6-23-16(24-14)25-8-11-5-22-15(19)26-17(11,9-25)13-7-20-3-4-21-13/h3-4,6-7,10-11H,5,8-9H2,1-2H3,(H2,19,22)/t11-,17-/m0/s1
InChIKeyDVWBHAFLVWNQDR-GTNSWQLSSA-N
XLogP1.92
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-2-amine?
The IUPAC name of (4aR,7aR)-6-(5-fluoro-4-propan-2-ylpyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-2-amine (CID 90112689) is (4aR,7aR)-6-(5-fluoro-4-propan-2-ylpyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-2-amine.
What is the SMILES notation for (4aR,7aR)-6-(5-fluoro-4-propan-2-ylpyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-2-amine?
The canonical SMILES for (4aR,7aR)-6-(5-fluoro-4-propan-2-ylpyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-2-amine is CC(C)c1nc(N2C[C@@H]3CN=C(N)S[C@@]3(c3cnccn3)C2)ncc1F.
What is the InChIKey of (4aR,7aR)-6-(5-fluoro-4-propan-2-ylpyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-2-amine?
The InChIKey is DVWBHAFLVWNQDR-GTNSWQLSSA-N. The full InChI is InChI=1S/C17H20FN7S/c1-10(2)14-12(18)6-23-16(24-14)25-8-11-5-22-15(19)26-17(11,9-25)13-7-20-3-4-21-13/h3-4,6-7,10-11H,5,8-9H2,1-2H3,(H2,19,22)/t11-,17-/m0/s1.
What are the key properties of (4aR,7aR)-6-(5-fluoro-4-propan-2-ylpyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-2-amine?
(4aR,7aR)-6-(5-fluoro-4-propan-2-ylpyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-2-amine has a molecular weight of 373.46 g/mol, XLogP of 1.92, 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-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-2-amine is sourced from PubChem (CID 90112689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).