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

C15H15FN6S — CID 90112852

IUPAC(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-pyridin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3ccccn3)CN(c3ncc(F)cn3)C[C@H]2CS1
InChIInChI=1S/C15H15FN6S/c16-11-5-19-14(20-6-11)22-7-10-8-23-13(17)21-15(10,9-22)12-3-1-2-4-18-12/h1-6,10H,7-9H2,(H2,17,21)/t10-,15-/m0/s1
InChIKeyIPKZSHARAVFRGW-BONVTDFDSA-N
MW330.39 g/mol
LogP1.40
Rot. Bonds2

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

(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-pyridin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine (PubChem CID 90112852) has the molecular formula C15H15FN6S and a molecular weight of 330.39 g/mol. Its IUPAC name is (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-pyridin-2-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-pyridin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine
PubChem CID90112852
Molecular FormulaC15H15FN6S
Molecular Weight330.39 g/mol
Exact Mass330.11
IUPAC Name(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-pyridin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3ccccn3)CN(c3ncc(F)cn3)C[C@H]2CS1
InChIInChI=1S/C15H15FN6S/c16-11-5-19-14(20-6-11)22-7-10-8-23-13(17)21-15(10,9-22)12-3-1-2-4-18-12/h1-6,10H,7-9H2,(H2,17,21)/t10-,15-/m0/s1
InChIKeyIPKZSHARAVFRGW-BONVTDFDSA-N
XLogP1.40
TPSA80.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-pyridin-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)-6-(5-fluoropyrimidin-2-yl)-7a-pyridin-2-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-pyridin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine (CID 90112852) is (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-pyridin-2-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-pyridin-2-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-pyridin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine is NC1=N[C@@]2(c3ccccn3)CN(c3ncc(F)cn3)C[C@H]2CS1.
What is the InChIKey of (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-pyridin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine?
The InChIKey is IPKZSHARAVFRGW-BONVTDFDSA-N. The full InChI is InChI=1S/C15H15FN6S/c16-11-5-19-14(20-6-11)22-7-10-8-23-13(17)21-15(10,9-22)12-3-1-2-4-18-12/h1-6,10H,7-9H2,(H2,17,21)/t10-,15-/m0/s1.
What are the key properties of (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-pyridin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine?
(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-pyridin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine has a molecular weight of 330.39 g/mol, XLogP of 1.40, 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-pyridin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 90112852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).