4-[[5-(6-cyclobutylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile

C22H25N5 — CID 126933710

IUPAC4-[[5-(6-cyclobutylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CC3CN(c4cc(C5CCC5)ncn4)CC3C2)cc1
InChIInChI=1S/C22H25N5/c23-9-16-4-6-17(7-5-16)10-26-11-19-13-27(14-20(19)12-26)22-8-21(24-15-25-22)18-2-1-3-18/h4-8,15,18-20H,1-3,10-14H2
InChIKeyZCPWMBJVHRYRDE-UHFFFAOYSA-N
MW359.48 g/mol
LogP3.18
Rot. Bonds4

About 4-[[5-(6-cyclobutylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile

4-[[5-(6-cyclobutylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile (PubChem CID 126933710) has the molecular formula C22H25N5 and a molecular weight of 359.48 g/mol. Its IUPAC name is 4-[[5-(6-cyclobutylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-(6-cyclobutylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile
PubChem CID126933710
Molecular FormulaC22H25N5
Molecular Weight359.48 g/mol
Exact Mass359.21
IUPAC Name4-[[5-(6-cyclobutylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CC3CN(c4cc(C5CCC5)ncn4)CC3C2)cc1
InChIInChI=1S/C22H25N5/c23-9-16-4-6-17(7-5-16)10-26-11-19-13-27(14-20(19)12-26)22-8-21(24-15-25-22)18-2-1-3-18/h4-8,15,18-20H,1-3,10-14H2
InChIKeyZCPWMBJVHRYRDE-UHFFFAOYSA-N
XLogP3.18
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[5-(6-cyclobutylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[5-(6-cyclobutylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,2,4-oxadiazole
CID 126933770
5-[[5-(6-cyclobutylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-methyl-1,2-oxazole
CID 126933714
4-[[5-(6-cyclobutylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-methyl-1,2-oxazole
CID 126933715
4-[[5-(6-cyclobutylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-methyl-1,3-oxazole
CID 126933779
4-[[5-(6-cyclopropylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-oxazole
CID 126932779
5-[[5-(6-cyclopropylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1-methylpyrimidin-2-one
CID 126932734
4-[[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 133290411
5-(6-cyclobutylpyrimidin-4-yl)-2-(5-fluoro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 163352817
5-(6-cyclopropylpyrimidin-4-yl)-2-[(1-methylimidazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126932785
6-[4-(6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile
CID 139023243
5-[[5-(6-cyclopropylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1,3-thiazole
CID 126932774
6-[[5-(6-cyclopropylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1-methylpyrimidin-2-one
CID 126932740

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(6-cyclobutylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-(6-cyclobutylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile (CID 126933710) is 4-[[5-(6-cyclobutylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-(6-cyclobutylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-(6-cyclobutylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile is N#Cc1ccc(CN2CC3CN(c4cc(C5CCC5)ncn4)CC3C2)cc1.
What is the InChIKey of 4-[[5-(6-cyclobutylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile?
The InChIKey is ZCPWMBJVHRYRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5/c23-9-16-4-6-17(7-5-16)10-26-11-19-13-27(14-20(19)12-26)22-8-21(24-15-25-22)18-2-1-3-18/h4-8,15,18-20H,1-3,10-14H2.
What are the key properties of 4-[[5-(6-cyclobutylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile?
4-[[5-(6-cyclobutylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile has a molecular weight of 359.48 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(6-cyclobutylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile is sourced from PubChem (CID 126933710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).