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

C15H17FIN5S2 — CID 86766495

IUPAC(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;iodomethane
SMILESCI.NC1=N[C@@]2(c3cccs3)CN(c3ncc(F)cn3)C[C@H]2CS1
InChIInChI=1S/C14H14FN5S2.CH3I/c15-10-4-17-13(18-5-10)20-6-9-7-22-12(16)19-14(9,8-20)11-2-1-3-21-11;1-2/h1-5,9H,6-8H2,(H2,16,19);1H3/t9-,14-;/m0./s1
InChIKeyHCPAUZLZSXUQGK-HDWCWOBCSA-N
MW477.37 g/mol
LogP3.12
Rot. Bonds2

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

(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;iodomethane (PubChem CID 86766495) has the molecular formula C15H17FIN5S2 and a molecular weight of 477.37 g/mol. Its IUPAC name is (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;iodomethane.

Molecular Properties

Compound Name(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;iodomethane
PubChem CID86766495
Molecular FormulaC15H17FIN5S2
Molecular Weight477.37 g/mol
Exact Mass477.00
IUPAC Name(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;iodomethane
SMILESCI.NC1=N[C@@]2(c3cccs3)CN(c3ncc(F)cn3)C[C@H]2CS1
InChIInChI=1S/C14H14FN5S2.CH3I/c15-10-4-17-13(18-5-10)20-6-9-7-22-12(16)19-14(9,8-20)11-2-1-3-21-11;1-2/h1-5,9H,6-8H2,(H2,16,19);1H3/t9-,14-;/m0./s1
InChIKeyHCPAUZLZSXUQGK-HDWCWOBCSA-N
XLogP3.12
TPSA67.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;iodomethane?
The IUPAC name of (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;iodomethane (CID 86766495) is (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;iodomethane.
What is the SMILES notation for (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;iodomethane?
The canonical SMILES for (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;iodomethane is CI.NC1=N[C@@]2(c3cccs3)CN(c3ncc(F)cn3)C[C@H]2CS1.
What is the InChIKey of (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;iodomethane?
The InChIKey is HCPAUZLZSXUQGK-HDWCWOBCSA-N. The full InChI is InChI=1S/C14H14FN5S2.CH3I/c15-10-4-17-13(18-5-10)20-6-9-7-22-12(16)19-14(9,8-20)11-2-1-3-21-11;1-2/h1-5,9H,6-8H2,(H2,16,19);1H3/t9-,14-;/m0./s1.
What are the key properties of (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;iodomethane?
(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;iodomethane has a molecular weight of 477.37 g/mol, XLogP of 3.12, 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-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;iodomethane is sourced from PubChem (CID 86766495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).