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

C17H20FN5 — CID 11347519

IUPAC4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(3-fluorophenyl)pyrimidin-2-amine
SMILESNc1nc(-c2cccc(F)c2)cc(N2CC3CCCNC3C2)n1
InChIInChI=1S/C17H20FN5/c18-13-5-1-3-11(7-13)14-8-16(22-17(19)21-14)23-9-12-4-2-6-20-15(12)10-23/h1,3,5,7-8,12,15,20H,2,4,6,9-10H2,(H2,19,21,22)
InChIKeyOOOUVGCUTRLZSA-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.05
Rot. Bonds2

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

4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(3-fluorophenyl)pyrimidin-2-amine (PubChem CID 11347519) has the molecular formula C17H20FN5 and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(3-fluorophenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(3-fluorophenyl)pyrimidin-2-amine
PubChem CID11347519
Molecular FormulaC17H20FN5
Molecular Weight313.38 g/mol
Exact Mass313.17
IUPAC Name4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(3-fluorophenyl)pyrimidin-2-amine
SMILESNc1nc(-c2cccc(F)c2)cc(N2CC3CCCNC3C2)n1
InChIInChI=1S/C17H20FN5/c18-13-5-1-3-11(7-13)14-8-16(22-17(19)21-14)23-9-12-4-2-6-20-15(12)10-23/h1,3,5,7-8,12,15,20H,2,4,6,9-10H2,(H2,19,21,22)
InChIKeyOOOUVGCUTRLZSA-UHFFFAOYSA-N
XLogP2.05
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.05
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)-6-(3-fluorophenyl)pyrimidin-2-amine?
The IUPAC name of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(3-fluorophenyl)pyrimidin-2-amine (CID 11347519) is 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(3-fluorophenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(3-fluorophenyl)pyrimidin-2-amine?
The canonical SMILES for 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(3-fluorophenyl)pyrimidin-2-amine is Nc1nc(-c2cccc(F)c2)cc(N2CC3CCCNC3C2)n1.
What is the InChIKey of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(3-fluorophenyl)pyrimidin-2-amine?
The InChIKey is OOOUVGCUTRLZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5/c18-13-5-1-3-11(7-13)14-8-16(22-17(19)21-14)23-9-12-4-2-6-20-15(12)10-23/h1,3,5,7-8,12,15,20H,2,4,6,9-10H2,(H2,19,21,22).
What are the key properties of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(3-fluorophenyl)pyrimidin-2-amine?
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(3-fluorophenyl)pyrimidin-2-amine has a molecular weight of 313.38 g/mol, XLogP of 2.05, 2 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)-6-(3-fluorophenyl)pyrimidin-2-amine is sourced from PubChem (CID 11347519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).