5-[(4aR)-2-amino-6-[5-fluoro-4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]thiophene-2-carbonitrile

C18H19FN6OS2 — CID 90265829

About 5-[(4aR)-2-amino-6-[5-fluoro-4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]thiophene-2-carbonitrile

5-[(4aR)-2-amino-6-[5-fluoro-4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]thiophene-2-carbonitrile (PubChem CID 90265829) has the molecular formula C18H19FN6OS2 and a molecular weight of 418.52 g/mol. Its IUPAC name is 5-[(4aR)-2-amino-6-[5-fluoro-4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]thiophene-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[(4aR)-2-amino-6-[5-fluoro-4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]thiophene-2-carbonitrile
• PubChem CID: 90265829
• Molecular Formula: C18H19FN6OS2
• Molecular Weight: 418.52 g/mol
• Exact Mass: 418.10
• IUPAC Name: 5-[(4aR)-2-amino-6-[5-fluoro-4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]thiophene-2-carbonitrile
• SMILES: CC(C)(O)c1nc(N2C[C@H]3CSC(N)=NC3(c3ccc(C#N)s3)C2)ncc1F
• InChI: InChI=1S/C18H19FN6OS2/c1-17(2,26)14-12(19)6-22-16(23-14)25-7-10-8-27-15(21)24-18(10,9-25)13-4-3-11(5-20)28-13/h3-4,6,10,26H,7-9H2,1-2H3,(H2,21,24)/t10-,18?/m0/s1
• InChIKey: PSISLQASRWQQAL-APDXDRDNSA-N
• XLogP: 2.17
• TPSA: 111.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.52
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[(4aR)-2-amino-6-[5-fluoro-4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]thiophene-2-carbonitrile?

The IUPAC name of 5-[(4aR)-2-amino-6-[5-fluoro-4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]thiophene-2-carbonitrile (CID 90265829) is 5-[(4aR)-2-amino-6-[5-fluoro-4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]thiophene-2-carbonitrile.

What is the SMILES notation for 5-[(4aR)-2-amino-6-[5-fluoro-4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]thiophene-2-carbonitrile?

The canonical SMILES for 5-[(4aR)-2-amino-6-[5-fluoro-4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]thiophene-2-carbonitrile is CC(C)(O)c1nc(N2C[C@H]3CSC(N)=NC3(c3ccc(C#N)s3)C2)ncc1F.

What is the InChIKey of 5-[(4aR)-2-amino-6-[5-fluoro-4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]thiophene-2-carbonitrile?

The InChIKey is PSISLQASRWQQAL-APDXDRDNSA-N. The full InChI is InChI=1S/C18H19FN6OS2/c1-17(2,26)14-12(19)6-22-16(23-14)25-7-10-8-27-15(21)24-18(10,9-25)13-4-3-11(5-20)28-13/h3-4,6,10,26H,7-9H2,1-2H3,(H2,21,24)/t10-,18?/m0/s1.

What are the key properties of 5-[(4aR)-2-amino-6-[5-fluoro-4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]thiophene-2-carbonitrile?

5-[(4aR)-2-amino-6-[5-fluoro-4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]thiophene-2-carbonitrile has a molecular weight of 418.52 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4aR)-2-amino-6-[5-fluoro-4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 90265829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).