3-amino-6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-2-carbonitrile

C13H15N5O — CID 103469335

IUPAC3-amino-6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-2-carbonitrile
SMILESN#Cc1nc(N2CCCC3C(=O)NCC32)ccc1N
InChIInChI=1S/C13H15N5O/c14-6-10-9(15)3-4-12(17-10)18-5-1-2-8-11(18)7-16-13(8)19/h3-4,8,11H,1-2,5,7,15H2,(H,16,19)
InChIKeyKJTAEZWJRRLNDF-UHFFFAOYSA-N
MW257.30 g/mol
LogP0.25
Rot. Bonds1

About 3-amino-6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-2-carbonitrile

3-amino-6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-2-carbonitrile (PubChem CID 103469335) has the molecular formula C13H15N5O and a molecular weight of 257.30 g/mol. Its IUPAC name is 3-amino-6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-amino-6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-2-carbonitrile
PubChem CID103469335
Molecular FormulaC13H15N5O
Molecular Weight257.30 g/mol
Exact Mass257.13
IUPAC Name3-amino-6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-2-carbonitrile
SMILESN#Cc1nc(N2CCCC3C(=O)NCC32)ccc1N
InChIInChI=1S/C13H15N5O/c14-6-10-9(15)3-4-12(17-10)18-5-1-2-8-11(18)7-16-13(8)19/h3-4,8,11H,1-2,5,7,15H2,(H,16,19)
InChIKeyKJTAEZWJRRLNDF-UHFFFAOYSA-N
XLogP0.25
TPSA95.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-amino-6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-2-carbonitrile with MolForge

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Related Compounds

(4aR,7aS)-1-(5-bromo-6-methyl-2-pyridinyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 100684320
3-amino-6-(2-pyridin-4-ylpyrrolidin-1-yl)pyridine-2-carbonitrile
CID 103467643
1-(6-hydrazinyl-2-pyridinyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103198753
3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridazine-4-carbonitrile
CID 103195560
1-(3-amino-5-chloro-2-pyridinyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194493
2-bromo-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzonitrile
CID 107276822
1-(6-amino-2-propan-2-ylpyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103198636
4,6-dimethyl-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-3-carbonitrile
CID 103195610
1-(5-amino-6-cyano-2-pyridinyl)piperidine-2-carboxamide
CID 103467973
1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 136687978
1-(5-aminopyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194551
3-amino-6-(2-pyridin-3-ylpyrrolidin-1-yl)pyridine-2-carbonitrile
CID 103467635

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-2-carbonitrile?
The IUPAC name of 3-amino-6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-2-carbonitrile (CID 103469335) is 3-amino-6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-2-carbonitrile.
What is the SMILES notation for 3-amino-6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-2-carbonitrile?
The canonical SMILES for 3-amino-6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-2-carbonitrile is N#Cc1nc(N2CCCC3C(=O)NCC32)ccc1N.
What is the InChIKey of 3-amino-6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-2-carbonitrile?
The InChIKey is KJTAEZWJRRLNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O/c14-6-10-9(15)3-4-12(17-10)18-5-1-2-8-11(18)7-16-13(8)19/h3-4,8,11H,1-2,5,7,15H2,(H,16,19).
What are the key properties of 3-amino-6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-2-carbonitrile?
3-amino-6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-2-carbonitrile has a molecular weight of 257.30 g/mol, XLogP of 0.25, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 103469335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).