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

C12H20FN5 — CID 126619321

IUPAC6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-fluoro-4-methyl-1H-pyrimidin-2-amine
SMILESCC1(F)C=C(N2CC3CCCNC3C2)NC(N)=N1
InChIInChI=1S/C12H20FN5/c1-12(13)5-10(16-11(14)17-12)18-6-8-3-2-4-15-9(8)7-18/h5,8-9,15H,2-4,6-7H2,1H3,(H3,14,16,17)
InChIKeyCSJRQFQYGLZFCW-UHFFFAOYSA-N
MW253.32 g/mol
LogP0.12
Rot. Bonds1

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

6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-fluoro-4-methyl-1H-pyrimidin-2-amine (PubChem CID 126619321) has the molecular formula C12H20FN5 and a molecular weight of 253.32 g/mol. Its IUPAC name is 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-fluoro-4-methyl-1H-pyrimidin-2-amine.

Molecular Properties

Compound Name6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-fluoro-4-methyl-1H-pyrimidin-2-amine
PubChem CID126619321
Molecular FormulaC12H20FN5
Molecular Weight253.32 g/mol
Exact Mass253.17
IUPAC Name6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-fluoro-4-methyl-1H-pyrimidin-2-amine
SMILESCC1(F)C=C(N2CC3CCCNC3C2)NC(N)=N1
InChIInChI=1S/C12H20FN5/c1-12(13)5-10(16-11(14)17-12)18-6-8-3-2-4-15-9(8)7-18/h5,8-9,15H,2-4,6-7H2,1H3,(H3,14,16,17)
InChIKeyCSJRQFQYGLZFCW-UHFFFAOYSA-N
XLogP0.12
TPSA65.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-fluoro-4-methyl-1H-pyrimidin-2-amine?
The IUPAC name of 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-fluoro-4-methyl-1H-pyrimidin-2-amine (CID 126619321) is 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-fluoro-4-methyl-1H-pyrimidin-2-amine.
What is the SMILES notation for 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-fluoro-4-methyl-1H-pyrimidin-2-amine?
The canonical SMILES for 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-fluoro-4-methyl-1H-pyrimidin-2-amine is CC1(F)C=C(N2CC3CCCNC3C2)NC(N)=N1.
What is the InChIKey of 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-fluoro-4-methyl-1H-pyrimidin-2-amine?
The InChIKey is CSJRQFQYGLZFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FN5/c1-12(13)5-10(16-11(14)17-12)18-6-8-3-2-4-15-9(8)7-18/h5,8-9,15H,2-4,6-7H2,1H3,(H3,14,16,17).
What are the key properties of 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-fluoro-4-methyl-1H-pyrimidin-2-amine?
6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-fluoro-4-methyl-1H-pyrimidin-2-amine has a molecular weight of 253.32 g/mol, XLogP of 0.12, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-fluoro-4-methyl-1H-pyrimidin-2-amine is sourced from PubChem (CID 126619321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).