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

C14H14FN5S2 — CID 86762246

IUPAC(4aR,7aR)-7a-(5-fluorothiophen-2-yl)-6-pyrimidin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3ccc(F)s3)CN(c3ncccn3)C[C@H]2CS1
InChIInChI=1S/C14H14FN5S2/c15-11-3-2-10(22-11)14-8-20(13-17-4-1-5-18-13)6-9(14)7-21-12(16)19-14/h1-5,9H,6-8H2,(H2,16,19)/t9-,14-/m0/s1
InChIKeyCSXMUKYMZOLZPU-XPTSAGLGSA-N
MW335.43 g/mol
LogP2.07
Rot. Bonds2

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

(4aR,7aR)-7a-(5-fluorothiophen-2-yl)-6-pyrimidin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine (PubChem CID 86762246) has the molecular formula C14H14FN5S2 and a molecular weight of 335.43 g/mol. Its IUPAC name is (4aR,7aR)-7a-(5-fluorothiophen-2-yl)-6-pyrimidin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aR,7aR)-7a-(5-fluorothiophen-2-yl)-6-pyrimidin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine
PubChem CID86762246
Molecular FormulaC14H14FN5S2
Molecular Weight335.43 g/mol
Exact Mass335.07
IUPAC Name(4aR,7aR)-7a-(5-fluorothiophen-2-yl)-6-pyrimidin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3ccc(F)s3)CN(c3ncccn3)C[C@H]2CS1
InChIInChI=1S/C14H14FN5S2/c15-11-3-2-10(22-11)14-8-20(13-17-4-1-5-18-13)6-9(14)7-21-12(16)19-14/h1-5,9H,6-8H2,(H2,16,19)/t9-,14-/m0/s1
InChIKeyCSXMUKYMZOLZPU-XPTSAGLGSA-N
XLogP2.07
TPSA67.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4aR,7aR)-7a-(5-fluorothiophen-2-yl)-6-pyrimidin-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)-7a-(5-fluorothiophen-2-yl)-6-pyrimidin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4aR,7aR)-7a-(5-fluorothiophen-2-yl)-6-pyrimidin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine (CID 86762246) is (4aR,7aR)-7a-(5-fluorothiophen-2-yl)-6-pyrimidin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for (4aR,7aR)-7a-(5-fluorothiophen-2-yl)-6-pyrimidin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aR,7aR)-7a-(5-fluorothiophen-2-yl)-6-pyrimidin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine is NC1=N[C@@]2(c3ccc(F)s3)CN(c3ncccn3)C[C@H]2CS1.
What is the InChIKey of (4aR,7aR)-7a-(5-fluorothiophen-2-yl)-6-pyrimidin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine?
The InChIKey is CSXMUKYMZOLZPU-XPTSAGLGSA-N. The full InChI is InChI=1S/C14H14FN5S2/c15-11-3-2-10(22-11)14-8-20(13-17-4-1-5-18-13)6-9(14)7-21-12(16)19-14/h1-5,9H,6-8H2,(H2,16,19)/t9-,14-/m0/s1.
What are the key properties of (4aR,7aR)-7a-(5-fluorothiophen-2-yl)-6-pyrimidin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine?
(4aR,7aR)-7a-(5-fluorothiophen-2-yl)-6-pyrimidin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine has a molecular weight of 335.43 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-7a-(5-fluorothiophen-2-yl)-6-pyrimidin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 86762246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).