2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-methylpyrimidine-4-carbonitrile

C13H17N5 — CID 107552749

IUPAC2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-methylpyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(N2CC3CCCNC3C2)n1
InChIInChI=1S/C13H17N5/c1-9-5-11(6-14)17-13(16-9)18-7-10-3-2-4-15-12(10)8-18/h5,10,12,15H,2-4,7-8H2,1H3
InChIKeyGHARVMBJWGUFHV-UHFFFAOYSA-N
MW243.31 g/mol
LogP0.84
Rot. Bonds1

About 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-methylpyrimidine-4-carbonitrile

2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-methylpyrimidine-4-carbonitrile (PubChem CID 107552749) has the molecular formula C13H17N5 and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-methylpyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-methylpyrimidine-4-carbonitrile
PubChem CID107552749
Molecular FormulaC13H17N5
Molecular Weight243.31 g/mol
Exact Mass243.15
IUPAC Name2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-methylpyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(N2CC3CCCNC3C2)n1
InChIInChI=1S/C13H17N5/c1-9-5-11(6-14)17-13(16-9)18-7-10-3-2-4-15-12(10)8-18/h5,10,12,15H,2-4,7-8H2,1H3
InChIKeyGHARVMBJWGUFHV-UHFFFAOYSA-N
XLogP0.84
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-2-(2-pyrrolidin-2-ylpiperidin-1-yl)pyrimidine-4-carbonitrile
CID 107552498
2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-methylpyrimidine-4-carbonitrile
CID 107552401
(4aR,7aR)-6-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 133111806
5-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]pyrazine-2-carbonitrile
CID 102683740
5-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pyrazine-2-carbonitrile
CID 102683355
2-[(3R)-3-hydroxypyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 107552935
6-[5-(5-methylfuran-3-yl)-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102793662
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-chlorobenzonitrile
CID 102683821
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2,6-dimethylpyridine-3-carboxamide
CID 102683662
2-(3-acetylpiperidin-1-yl)-6-methylpyrimidine-4-carbonitrile
CID 107548775
(4aS,7aS)-6-(5-bromopyrimidin-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683732
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)benzonitrile
CID 102683443

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-methylpyrimidine-4-carbonitrile?
The IUPAC name of 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-methylpyrimidine-4-carbonitrile (CID 107552749) is 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-methylpyrimidine-4-carbonitrile.
What is the SMILES notation for 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-methylpyrimidine-4-carbonitrile?
The canonical SMILES for 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-methylpyrimidine-4-carbonitrile is Cc1cc(C#N)nc(N2CC3CCCNC3C2)n1.
What is the InChIKey of 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-methylpyrimidine-4-carbonitrile?
The InChIKey is GHARVMBJWGUFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5/c1-9-5-11(6-14)17-13(16-9)18-7-10-3-2-4-15-12(10)8-18/h5,10,12,15H,2-4,7-8H2,1H3.
What are the key properties of 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-methylpyrimidine-4-carbonitrile?
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-methylpyrimidine-4-carbonitrile has a molecular weight of 243.31 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-methylpyrimidine-4-carbonitrile is sourced from PubChem (CID 107552749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).