4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-fluoro-6-methylpyrimidin-2-amine

C12H18FN5 — CID 53257922

IUPAC4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-fluoro-6-methylpyrimidin-2-amine
SMILESCc1nc(N)nc(N2CC3CCCNC3C2)c1F
InChIInChI=1S/C12H18FN5/c1-7-10(13)11(17-12(14)16-7)18-5-8-3-2-4-15-9(8)6-18/h8-9,15H,2-6H2,1H3,(H2,14,16,17)
InChIKeyQQMAEDDRFUUTRR-UHFFFAOYSA-N
MW251.31 g/mol
LogP0.69
Rot. Bonds1

About 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-fluoro-6-methylpyrimidin-2-amine

4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-fluoro-6-methylpyrimidin-2-amine (PubChem CID 53257922) has the molecular formula C12H18FN5 and a molecular weight of 251.31 g/mol. Its IUPAC name is 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-fluoro-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-fluoro-6-methylpyrimidin-2-amine
PubChem CID53257922
Molecular FormulaC12H18FN5
Molecular Weight251.31 g/mol
Exact Mass251.15
IUPAC Name4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-fluoro-6-methylpyrimidin-2-amine
SMILESCc1nc(N)nc(N2CC3CCCNC3C2)c1F
InChIInChI=1S/C12H18FN5/c1-7-10(13)11(17-12(14)16-7)18-5-8-3-2-4-15-9(8)6-18/h8-9,15H,2-6H2,1H3,(H2,14,16,17)
InChIKeyQQMAEDDRFUUTRR-UHFFFAOYSA-N
XLogP0.69
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-fluoro-6-methylpyrimidin-2-amine?
The IUPAC name of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-fluoro-6-methylpyrimidin-2-amine (CID 53257922) is 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-fluoro-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-fluoro-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-fluoro-6-methylpyrimidin-2-amine is Cc1nc(N)nc(N2CC3CCCNC3C2)c1F.
What is the InChIKey of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-fluoro-6-methylpyrimidin-2-amine?
The InChIKey is QQMAEDDRFUUTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN5/c1-7-10(13)11(17-12(14)16-7)18-5-8-3-2-4-15-9(8)6-18/h8-9,15H,2-6H2,1H3,(H2,14,16,17).
What are the key properties of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-fluoro-6-methylpyrimidin-2-amine?
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-fluoro-6-methylpyrimidin-2-amine has a molecular weight of 251.31 g/mol, XLogP of 0.69, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-fluoro-6-methylpyrimidin-2-amine is sourced from PubChem (CID 53257922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).